Crystallography Open Database

Information card for entry 8107415

Preview

Coordinates	8107415.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(2-bromophenyl)-4-phenylbenzo[<i>b</i>][1,4]oxaphosphinine 4-oxide
Formula	C20 H14 Br O2 P
Calculated formula	C20 H14 Br O2 P
SMILES	Brc1c(C2=C[P](=O)(c3ccccc3O2)c2ccccc2)cccc1
Title of publication	The crystal structure of 2-(2-bromophenyl)-4-phenylbenzo[b][1,4]oxaphosphinine 4-oxide, C20H14BrO2P
Authors of publication	Xu, Xiaozhen; Xu, Na; Ma, Shengtao; Wu, Xinan; Zhang, Junling
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	273 - 275
a	11.9837 ± 0.0014 Å
b	9.9901 ± 0.0012 Å
c	14.3621 ± 0.0018 Å
α	90°
β	94.873 ± 0.002°
γ	90°
Cell volume	1713.2 ± 0.4 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1725
Weighted residual factors for all reflections included in the refinement	0.1925
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284524 (current)	2023-06-23	cif/ Adding structures of 8107415 via cif-deposit CGI script.	8107415.cif