Crystallography Open Database

Information card for entry 7216897

Preview

Coordinates	7216897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 N4 O
Calculated formula	C21 H20 N4 O
SMILES	N(=N/c1ccc(cc1)C)\c1c(c(/N=N/c2ccc(cc2)C)c(O)cc1)C
Title of publication	The synthesis and structural characterisation of some azo-containing phosphine chalcogenides and comparison to non-phosphorus-containing analogues
Authors of publication	Alder, Mark J.; Bates, Vanessa M.; Cross, Wendy I.; Flower, Kevin R.; Pritchard, Robin G.
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	2001
Journal issue	20
Pages of publication	2669
a	18.942 ± 0.004 Å
b	20.515 ± 0.003 Å
c	4.6558 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1809.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1883
Residual factor for significantly intense reflections	0.085
Weighted residual factors for significantly intense reflections	0.1656
Weighted residual factors for all reflections included in the refinement	0.2121
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180499 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/68.	7216897.cif
118547	2014-06-30	cif/ Adding structures of 7216894, 7216895, 7216896, 7216897 via cif-deposit CGI script.	7216897.cif