Crystallography Open Database

Information card for entry 1548254

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Structure parameters

Formula	C31.5 H29 B2 Br N4
Calculated formula	C31.5 H29 B2 Br N4
SMILES	Brc1ccc(C2=C[B@]3([n]4c(n(cc4)C)[B@@]2([n]2c3n(C)cc2)c2ccccc2)c2ccccc2)cc1.c1(C)ccccc1.Brc1ccc(C2=C[B@@]3([n]4c(n(cc4)C)[B@]2([n]2c3n(C)cc2)c2ccccc2)c2ccccc2)cc1.c1(C)ccccc1
Title of publication	Ambiphilic boron in 1,4,2,5-diazadiborinine
Authors of publication	Baolin Wang; Yongxin Li; Rakesh Ganguly; Hajime Hirao; Rei Kinjo
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	11871
a	7.4966 ± 0.0007 Å
b	14.1674 ± 0.0014 Å
c	26.033 ± 0.002 Å
α	90°
β	95.734 ± 0.003°
γ	90°
Cell volume	2751.1 ± 0.4 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0992
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548254.cif
203687	2017-11-28	cif/ Adding structures of 1548254 via cif-deposit CGI script.	1548254.cif