Alyea, Elmer C., Ferguson, George and Gallagher, John F. ORCID: 0000-0002-7112-7450 (1992) Structure of 5-phenyldibenzophosphole. Acta Crystallographica Section C, 48 (5). pp. 959-961. ISSN 0108-2701
Abstract
C~sH13P, Mr = 260.3, orthorhombic, Pbc2~
[alternative setting of Pca2~ (No.29)], a = 8.486 (2), b
= 12.387 (3), c = 26.244 (5) A, V= 2759 (1) A 3, Z =
8, Dx=l.25gcm -3, a(MoKa)=0.71073A, i z=
1.8 cm-~, F(000) = 1088, T= 288 K, R = 0.050 for
1512 observed reflections. The structure contains two
5-phenyldibenzophosphole molecules per asymmetric
unit and these have almost identical conformations
in the crystal lattice [as defined by the torsion angles
C(ll)--P(1A)--C(31)--C(32) 32.0(5) and C(41)--
P(2A)--C(61)~C(62) 34.1 (6)°]. The central fivemembered
rings in both molecules have envelope
conformations, with the P atom 0.136(15) and
0.104(15) A from the relevant four-C-atom plane;
the dibenzophosphole moieties are both bowed
slightly, with the aromatic rings bent in a direction
away from the pendant phenyl ring bonded to the P
atom [dihedral angles between the plane of the C
atoms of the central ring and the aromatic rings are
in the range 1.1 (4)-3.0 (4)°]. There is also a small
rotation about the central C--C bond as shown by
the relevant torsion angles which are in the range
0.2 (5)-3.3 (6) ° . Difference maps show that there is
disorder in the crystal lattice in that each molecule is
disordered over two sites [a major and a minor one
in each case; occupancies 0.89 and 0.11 for molecule
(1) and 0.95 and 0.05 for molecule (2)]. For the
minor sites, only the P atoms could be detected.
Main dimensions are: P--C(phenyl) 1.841(9),
1.846 (10) A, P--C(dibenzophosphole) 1.808 (9)- 1.838(10), mean 1.819 (9) A, phosphole ring
C--P--C 88.9 (4) and 89.5 (4) °, exocyclic C--P--C
101.7 (4)-104.2 (4), mean 103.0 (4) ° .
Metadata
Item Type: | Article (Published) |
---|---|
Refereed: | Yes |
Subjects: | Physical Sciences > Organic chemistry Physical Sciences > Crystallography |
DCU Faculties and Centres: | DCU Faculties and Schools > Faculty of Science and Health > School of Chemical Sciences |
Publisher: | International Union of Crystallography |
Official URL: | http://dx.doi.org/10.1107/S0108270191014105 |
Copyright Information: | © 1992 International Union of Crystallography |
Use License: | This item is licensed under a Creative Commons Attribution-NonCommercial-Share Alike 3.0 License. View License |
ID Code: | 3610 |
Deposited On: | 18 Mar 2009 17:05 by DORAS Administrator . Last Modified 10 Oct 2018 12:51 |
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