Crystallography Open Database

Information card for entry 7241642

Preview

Coordinates	7241642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H36 B2 N2 O
Calculated formula	C13 H36 B2 N2 O
SMILES	O1CCCC1.[N](CCC)(CCC)(CCC)[BH2][NH2][BH3]
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	8.168 ± 0.0006 Å
b	9.1913 ± 0.0006 Å
c	12.2517 ± 0.0008 Å
α	100.972 ± 0.006°
β	106.036 ± 0.006°
γ	90.602 ± 0.006°
Cell volume	865.9 ± 0.11 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	0.0539
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1306
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
261616 (current)	2021-02-05	cif/ Updating files of 7241641, 7241642, 7241643, 7241644, 7241645, 7241646, 7241647 Original log message: Adding full bibliography for 7241641--7241647.cif.	7241642.cif
259386	2020-12-01	cif/ Adding structures of 7241641, 7241642, 7241643, 7241644, 7241645, 7241646, 7241647 via cif-deposit CGI script.	7241642.cif