Crystallography Open Database

Information card for entry 7241641

Preview

Coordinates	7241641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C H12 B2 N2
Calculated formula	C H12 B2 N2
SMILES	[BH3][NH2][BH2][NH2]C
Title of publication	Syntheses, formation mechanisms and structures of a series of linear diborazanes
Authors of publication	Li, Huizhen; Wang, Ruirui; Kang, Jiaxin; Li, Shujun; Zhou, Ai-Ju; Han, Dong-xue; Guan, Hong-Yu; Austin, Douglas J.; Yue, Yanfeng
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	2
Pages of publication	404 - 410
a	4.9595 ± 0.0015 Å
b	7.185 ± 0.003 Å
c	7.507 ± 0.003 Å
α	90°
β	91.847 ± 0.01°
γ	90°
Cell volume	267.37 ± 0.17 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7241641.cif
261616	2021-02-05	cif/ Updating files of 7241641, 7241642, 7241643, 7241644, 7241645, 7241646, 7241647 Original log message: Adding full bibliography for 7241641--7241647.cif.	7241641.cif
259386	2020-12-01	cif/ Adding structures of 7241641, 7241642, 7241643, 7241644, 7241645, 7241646, 7241647 via cif-deposit CGI script.	7241641.cif