Crystallography Open Database

Information card for entry 7116122

Preview

Coordinates	7116122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 Cl2 N4 O4
Calculated formula	C27 H20 Cl2 N4 O4
SMILES	Cl(=O)(=O)(=O)[O-].Clc1ccc(cc1)C[n+]1ccc(cc1)c1cc(nc(c1)c1ncccc1)c1ncccc1
Title of publication	Bright white-light emission from a novel donor-acceptor organic molecule in the solid state via intermolecular charge transfer
Authors of publication	Xu-Hui Jin; Cheng Chen; Cai-Xia Ren; Li-Xuan Cai; Jie Zhang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15878
a	10.0965 ± 0.0004 Å
b	10.8426 ± 0.0005 Å
c	12.8065 ± 0.0007 Å
α	111.085 ± 0.005°
β	101.692 ± 0.004°
γ	96.127 ± 0.004°
Cell volume	1255.95 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0768
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.2095
Weighted residual factors for all reflections included in the refinement	0.2209
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
180275 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61.	7116122.cif
129080	2014-12-26	cif/ Adding structures of 7116122 via cif-deposit CGI script.	7116122.cif