Crystallography Open Database

Information card for entry 7207676

7207675 << 7207676 >> 7207677

Preview

Coordinates	7207676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H26 N2 O4 S
Calculated formula	C32 H26 N2 O4 S
SMILES	c12ccccc1cc1ccccc1c2C(=O)Nc1ccc(c(c1)c1nc2c(cccc2)s1)O.CC(=O)OCC
Title of publication	A small change in molecular structure, a big difference in the AIEE mechanism.
Authors of publication	Cai, Minmin; Gao, Zhiqiang; Zhou, Xinhui; Wang, Xupeng; Chen, Shufen; Zhao, Yuezhi; Qian, Yan; Shi, Naien; Mi, Baoxiu; Xie, Linghai; Huang, Wei
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2012
Journal volume	14
Journal issue	15
Pages of publication	5289 - 5296
a	9.119 ± 0.007 Å
b	10.382 ± 0.008 Å
c	15.374 ± 0.011 Å
α	105.468 ± 0.009°
β	95.318 ± 0.009°
γ	100.648 ± 0.01°
Cell volume	1363.1 ± 1.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0513
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
180407 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/76.	7207676.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207676.cif
52064	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7207676 via cif-deposit CGI script.	7207676.cif