Crystallography Open Database

Information card for entry 1548253

Preview

Structure parameters

Formula	C35 H32 B2 N4
Calculated formula	C35 H32 B2 N4
SMILES	[B@@]12(c3ccccc3)c3n(C)cc[n]3[B@](c3[n]2ccn3C)(C(C1=C)(c1ccccc1)c1ccccc1)c1ccccc1.[B@]12(c3ccccc3)c3n(C)cc[n]3[B@@](c3[n]2ccn3C)(C(C1=C)(c1ccccc1)c1ccccc1)c1ccccc1
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	9.19 ± 0.001 Å
b	30.098 ± 0.003 Å
c	10.4179 ± 0.0011 Å
α	90°
β	102.688 ± 0.003°
γ	90°
Cell volume	2811.2 ± 0.5 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0926
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1485
Weighted residual factors for all reflections included in the refinement	0.1648
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
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.	1548253.cif
203686	2017-11-28	cif/ Adding structures of 1548253 via cif-deposit CGI script.	1548253.cif