Crystallography Open Database

Information card for entry 4325707

Preview

Coordinates	4325707.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	sd136
Chemical name	4-Aza-5-(3-bromophenyl)dibenzophosphole-5-oxide
Formula	C17 H11 Br N O P
Calculated formula	C17 H11 Br N O P
SMILES	Brc1cc(P2(=O)c3ncccc3c3c2cccc3)ccc1
Title of publication	Azadibenzophospholes: Functional Building Blocks with Pronounced Electron-Acceptor Character
Authors of publication	Stefan Durben; Thomas Baumgartner
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	6823 - 6836
a	26.4755 ± 0.0011 Å
b	8.7326 ± 0.0004 Å
c	13.7296 ± 0.0008 Å
α	90°
β	115.381 ± 0.0026°
γ	90°
Cell volume	2867.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0897
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179360 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/57.	4325707.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325707.cif
44780	2012-03-17	../uploads/cif-deposit/cod/cif Adding structures of 4325707 via cif-deposit CGI script.	4325707.cif