Crystallography Open Database

Information card for entry 4038433

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Structure parameters

Formula	C28 H20 B2 N2 S
Calculated formula	C28 H20 B2 N2 S
SMILES	B1(Nc2ccccc2c2c1c1B(Nc3c(c1s2)cccc3)c1ccccc1)c1ccccc1
Title of publication	Synthesis, Structures, and Properties of BN-Dinaphthothiophenes: Influence of B and N Placement on Photophysical Properties and Aromaticity.
Authors of publication	Zhang, Qian; Sun, Zhe; Zhang, Lei; Li, Mengyuan; Zi, Lingjian; Liu, Zongyu; Zhen, Bin; Sun, Wenfang; Liu, Xuguang
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	7.6953 ± 0.0011 Å
b	11.0541 ± 0.0016 Å
c	13.701 ± 0.0017 Å
α	77.15 ± 0.011°
β	81.52 ± 0.011°
γ	80.98 ± 0.012°
Cell volume	1114.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1396
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1363
Weighted residual factors for all reflections included in the refinement	0.1783
Goodness-of-fit parameter for all reflections included in the refinement	0.912
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038433.cif
252461	2020-05-30	cif/ Adding structures of 4038433 via cif-deposit CGI script.	4038433.cif