Crystallography Open Database

Information card for entry 1515725

Preview

Coordinates	1515725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 Br Cl N O2
Calculated formula	C13 H15 Br Cl N O2
SMILES	Brc1ccc(/C=C/c2cc[nH+]cc2)cc1.[Cl-].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	8.0476 ± 0.0005 Å
b	9.7384 ± 0.0006 Å
c	9.9178 ± 0.0006 Å
α	99.575 ± 0.001°
β	98.575 ± 0.001°
γ	108.029 ± 0.001°
Cell volume	711.93 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515725.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.	1515725.cif