Crystallography Open Database

Information card for entry 7217236

Preview

Coordinates	7217236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 N O
Calculated formula	C22 H17 N O
SMILES	O1c2ccccc2N=C2c3ccccc3[C@@H](c3ccccc3)C[C@H]12.O1c2ccccc2N=C2c3ccccc3[C@H](c3ccccc3)C[C@@H]12
Title of publication	A new intermediate in spontaneous styrene polymerisation inhibited by 2-nitrophenol
Authors of publication	Thatcher, Robert; Newby, Thomas; Price, Peter; Loyns, Colin; Chechik, Victor
Journal of publication	RSC Advances
Year of publication	2014
a	8.6089 ± 0.0007 Å
b	9.962 ± 0.0009 Å
c	10.0051 ± 0.0008 Å
α	77.586 ± 0.007°
β	79.97 ± 0.007°
γ	71.479 ± 0.008°
Cell volume	789.38 ± 0.12 Å³
Cell temperature	110.05 ± 0.1 K
Ambient diffraction temperature	110.05 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
180503 (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 7/21/72.	7217236.cif
120936	2014-07-30	cif/ Adding structures of 7217235, 7217236 via cif-deposit CGI script.	7217236.cif