Crystallography Open Database

Information card for entry 7242273

Preview

Coordinates	7242273.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	br-kz-br
Formula	C28 H21 Br2 N3
Calculated formula	C28 H21 Br2 N3
SMILES	Brc1cc2c(cc1)n(CCCC)c1c2cc(cc1)C(=C(C#N)C#N)/C=C/c1ccc(Br)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	8.0137 ± 0.0009 Å
b	11.6967 ± 0.0013 Å
c	13.9362 ± 0.0015 Å
α	72.124 ± 0.001°
β	81.673 ± 0.001°
γ	78.364 ± 0.001°
Cell volume	1212.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0462
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	7242273.cif
261986	2021-02-16	cif/ Adding structures of 7242273, 7242274, 7242275, 7242276, 7242277 via cif-deposit CGI script.	7242273.cif