Crystallography Open Database

Information card for entry 7216010

Preview

Coordinates	7216010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H13 Cl2 N O
Calculated formula	C23 H13 Cl2 N O
SMILES	Clc1c(O)c(/C=N/c2c3ccc4cccc5ccc(cc2)c3c45)cc(Cl)c1
Title of publication	Photoreversible solid state negative photochromism of N-(3,5-dichlorosalicylidene)-1-aminopyrene
Authors of publication	Safin, Damir A.; Bolte, Michael; Garcia, Yann
Journal of publication	CrystEngComm
Year of publication	2014
a	7.874 ± 0.0013 Å
b	8.367 ± 0.0014 Å
c	13.195 ± 0.002 Å
α	91.615 ± 0.014°
β	103.438 ± 0.013°
γ	90.08 ± 0.014°
Cell volume	845.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
180491 (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 7/21/60.	7216010.cif
132087	2015-02-19	cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'.	7216010.cif
114032	2014-05-21	cif/ Adding structures of 7216010 via cif-deposit CGI script.	7216010.cif