Crystallography Open Database

Information card for entry 1505754

Preview

Coordinates	1505754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H22 F4
Calculated formula	C34 H22 F4
SMILES	Fc1cc(F)cc(c1)c1cc(/C=C\c2ccccc2)c(cc1/C=C\c1ccccc1)c1cc(F)cc(c1)F
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	8.0544 ± 0.0016 Å
b	8.7247 ± 0.0017 Å
c	10.764 ± 0.002 Å
α	67.07 ± 0.03°
β	88.05 ± 0.03°
γ	66.99 ± 0.03°
Cell volume	634.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1018
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	1505754.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505754.cif
47703	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505754 via cif-deposit CGI script.	1505754.cif