Crystallography Open Database

Information card for entry 7248293

Preview

Coordinates	7248293.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2,4,5-Tetracyanobenzene-2-Bromocarbazole
Formula	C22 H10 Br N5
Calculated formula	C22 H10 Br N5
SMILES	Brc1cc2[nH]c3c(c2cc1)cccc3.N#Cc1c(cc(c(c1)C#N)C#N)C#N
Title of publication	Synthesis and photophysical properties of charge transfer cocrystals based on TCNB and fluorene and its derivatives
Authors of publication	Yao, Wenxiu; Wu, Pengfei; Xie, Yidan; Shen, Xinyu; Xia, Shuwei; Yu, Liangmin
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	16
Pages of publication	2155 - 2165
a	8.0699 ± 0.0019 Å
b	9.282 ± 0.002 Å
c	12.323 ± 0.003 Å
α	79.161 ± 0.008°
β	78.504 ± 0.009°
γ	84.709 ± 0.008°
Cell volume	887 ± 0.4 Å³
Cell temperature	160 K
Ambient diffraction temperature	160 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	0.0634
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
291596 (current)	2024-05-05	cif/ Updating files of 7248291, 7248292, 7248293, 7248294 Original log message: Adding full bibliography for 7248291--7248294.cif.	7248293.cif
290435	2024-03-12	cif/ Adding structures of 7248291, 7248292, 7248293, 7248294 via cif-deposit CGI script.	7248293.cif