Crystallography Open Database

Information card for entry 1515721

Preview

Coordinates	1515721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 Cl F N O2.5
Calculated formula	C13 H17 Cl F N O2.5
SMILES	[Cl-].Fc1ccc(/C=C/c2cc[nH+]cc2)cc1.O.O.O
Title of publication	Photodimerization of HCl salts of azastilbenes in the solid state.
Authors of publication	Mondal, Barnali; Captain, Burjor; Ramamurthy, V.
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2011
Journal volume	10
Journal issue	6
Pages of publication	891 - 894
a	7.0809 ± 0.0004 Å
b	9.6992 ± 0.0006 Å
c	22.3919 ± 0.0014 Å
α	90°
β	98.417 ± 0.001°
γ	90°
Cell volume	1521.29 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.122
Residual factor for significantly intense reflections	0.1094
Weighted residual factors for significantly intense reflections	0.3589
Weighted residual factors for all reflections included in the refinement	0.3869
Goodness-of-fit parameter for all reflections included in the refinement	1.717
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515721.cif
111989	2014-04-28	cif/ Adding structures of 1515715, 1515716, 1515717, 1515718, 1515719, 1515720, 1515721, 1515722, 1515723, 1515724, 1515725, 1515726, 1515727, 1515728, 1515729 via cif-deposit CGI script.	1515721.cif