Crystallography Open Database

Information card for entry 7242276

Preview

Coordinates	7242276.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 Br2 N4
Calculated formula	C30 H26 Br2 N4
SMILES	Brc1cc2c3cc(C(=C(C#N)C#N)/C=C/c4ccc(cc4)N(C)C)ccc3n(c2cc1)CCCCBr
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	17.292 ± 0.004 Å
b	13.172 ± 0.003 Å
c	12.572 ± 0.003 Å
α	90°
β	106.655 ± 0.002°
γ	90°
Cell volume	2743.4 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0861
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1714
Weighted residual factors for all reflections included in the refinement	0.1866
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
263733 (current)	2021-04-05	cif/ Updating files of 7242273, 7242274, 7242275, 7242276, 7242277 Original log message: Adding full bibliography for 7242273--7242277.cif.	7242276.cif
261986	2021-02-16	cif/ Adding structures of 7242273, 7242274, 7242275, 7242276, 7242277 via cif-deposit CGI script.	7242276.cif