Crystallography Open Database

Information card for entry 7211297

Preview

Coordinates	7211297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H15 Cl3 N4 O2 S
Calculated formula	C27 H15 Cl3 N4 O2 S
SMILES	ClC(Cl)Cl.c12ccccc1c1ccccc1n2c1ccc(cc1)C#Cc1c2c(c(cc1)N(=O)=O)nsn2
Title of publication	Aggregation-induced emission on benzothiadiazole dyads with large third-order optical nonlinearity.
Authors of publication	Chen, Songhua; Qin, Zhihong; Liu, Taifeng; Wu, Xingzhi; Li, Yongjun; Liu, Huibiao; Song, Yinglin; Li, Yuliang
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2013
Journal volume	15
Journal issue	30
Pages of publication	12660 - 12666
a	7.4931 ± 0.0015 Å
b	10.855 ± 0.002 Å
c	15.27 ± 0.003 Å
α	86.57 ± 0.03°
β	88.5 ± 0.03°
γ	79.38 ± 0.03°
Cell volume	1218.4 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1374
Residual factor for significantly intense reflections	0.0933
Weighted residual factors for significantly intense reflections	0.1526
Weighted residual factors for all reflections included in the refinement	0.1706
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
180443 (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 7/21/12.	7211297.cif
90257	2013-11-17	cif/ Adding structures of 7211297 via cif-deposit CGI script.	7211297.cif