Crystallography Open Database

Information card for entry 7242274

Preview

Coordinates	7242274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 Br3 N3
Calculated formula	C28 H20 Br3 N3
SMILES	Brc1ccc(/C=C/C(=C(C#N)C#N)c2ccc3n(c4c(c3c2)cc(Br)cc4)CCCCBr)cc1
Title of publication	Molecular engineering of carbazole–acrylonitrile fluorophores: substituent-dependent optical properties and mechanochromism
Authors of publication	Chen, Pengfei; Yin, Yuanye; Ni, Yingyong; Zhu, Huichao; Huang, Jianyan; Yang, Jiaxiang; Yang, Jianjun; Kong, Lin
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	11
Pages of publication	2289 - 2296
a	7.3087 ± 0.0004 Å
b	11.598 ± 0.0007 Å
c	14.7149 ± 0.0008 Å
α	98.253 ± 0.005°
β	93.797 ± 0.005°
γ	100.037 ± 0.005°
Cell volume	1210.18 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	0.946
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7242274.cif
263733	2021-04-05	cif/ Updating files of 7242273, 7242274, 7242275, 7242276, 7242277 Original log message: Adding full bibliography for 7242273--7242277.cif.	7242274.cif
261986	2021-02-16	cif/ Adding structures of 7242273, 7242274, 7242275, 7242276, 7242277 via cif-deposit CGI script.	7242274.cif