Crystallography Open Database

Information card for entry 1505751

Preview

Coordinates	1505751.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H26
Calculated formula	C34 H26
SMILES	c1ccc(cc1)c1cc(/C=C\c2ccccc2)c(cc1/C=C\c1ccccc1)c1ccccc1
Title of publication	A class of nonplanar conjugated compounds with aggregation-induced emission: structural and optical properties of 2,5-diphenyl-1,4-distyrylbenzene derivatives with all cis double bonds.
Authors of publication	Xie, Zengqi; Yang, Bing; Xie, Weijie; Liu, Linlin; Shen, Fangzhong; Wang, Huan; Yang, Xuyan; Wang, Zhiming; Li, Yupeng; Hanif, Muddasir; Yang, Guangdi; Ye, Ling; Ma, Yuguang
Journal of publication	The journal of physical chemistry. B
Year of publication	2006
Journal volume	110
Journal issue	42
Pages of publication	20993 - 21000
a	5.4867 ± 0.0011 Å
b	12.864 ± 0.003 Å
c	17.893 ± 0.004 Å
α	97.67 ± 0.03°
β	90.92 ± 0.03°
γ	96 ± 0.03°
Cell volume	1244.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2091
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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.	1505751.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505751.cif
47700	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505751 via cif-deposit CGI script.	1505751.cif