Crystallography Open Database

Information card for entry 7247876

Preview

Coordinates	7247876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H24 B N S2
Calculated formula	C36 H24 B N S2
SMILES	S1c2c(cccc2)B2c3ccccc3Sc3c2c1cc(c1ccc(N(c2ccccc2)c2ccccc2)cc1)c3
Title of publication	B-embedded disulfide-bridged π-conjugated compounds: structures and optical tuning.
Authors of publication	Ye, Kaishun; Li, Gang; Li, Feiyang; Shi, Chao; Jiang, Zhen; Zhang, Fuzheng; Li, Qiuxia; Su, Jie; Song, Dandan; Yuan, Aihua
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2024
Journal volume	26
Journal issue	3
Pages of publication	2395 - 2401
a	12.1328 ± 0.0006 Å
b	12.2744 ± 0.0005 Å
c	19.0272 ± 0.0009 Å
α	103.921 ± 0.003°
β	97.005 ± 0.003°
γ	98.421 ± 0.003°
Cell volume	2684 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0872
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.2039
Weighted residual factors for all reflections included in the refinement	0.219
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289642 (current)	2024-02-04	cif/ Updating files of 7247875, 7247876 Original log message: Adding full bibliography for 7247875--7247876.cif.	7247876.cif
288370	2023-12-16	cif/ Adding structures of 7247875, 7247876 via cif-deposit CGI script.	7247876.cif