Crystallography Open Database

Information card for entry 7712201

Preview

Coordinates	7712201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B12 H58 N12
Calculated formula	B12 H58 N12
SMILES	[BH2]([NH2][BH2][NH2][BH3])[NH3].[BH2]([NH2][BH2][NH2][BH3])[NH3].[BH2]([NH2][BH2][NH2][BH3])[NH3].[BH3][NH2][BH2][NH2][BH3].[NH4+]
Title of publication	Towards hydrogen-rich ionic (NH4)(BH3NH2BH2NH2BH3) and related molecular NH3BH2NH2BH2NH2BH3
Authors of publication	Owarzany, Rafał; Jaroń, Tomasz; Kazimierczuk, Krzysztof; Malinowski, Przemysław J.; Grochala, Wojciech; Fijalkowski, Karol J.
Journal of publication	Dalton Transactions
Year of publication	2023
a	13.391 ± 0.01 Å
b	13.195 ± 0.008 Å
c	17.822 ± 0.012 Å
α	90°
β	125.86 ± 0.04°
γ	90°
Cell volume	2552 ± 3 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for all reflections	0.0657
Weighted residual factors for significantly intense reflections	0.0657
Goodness-of-fit parameter for all reflections	2.3754
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
280626 (current)	2023-01-27	cif/ Adding structures of 7712201 via cif-deposit CGI script.	7712201.cif