Crystallography Open Database

Information card for entry 7049148

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Structure parameters

Formula	C44.5 H72 Al B N4
Calculated formula	C44.5 H72 Al B N4
Title of publication	Reversible borohydride formation from aluminium hydrides and {H(9-BBN)}<sub>2</sub>: structural, thermodynamic and reactivity studies.
Authors of publication	Caise, Alexa; Kolychev, Eugene L.; Hicks, Jamie; Fuentes, M Ángeles; Goicoechea, Jose M.; Aldridge, Simon
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	29
Pages of publication	10845 - 10852
a	19.0779 ± 0.0005 Å
b	11.5597 ± 0.0003 Å
c	39.5676 ± 0.0009 Å
α	90°
β	100.891 ± 0.003°
γ	90°
Cell volume	8568.9 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0837
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1917
Weighted residual factors for all reflections included in the refinement	0.21
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7049148.cif
223743	2019-11-07	cif/ Updating files of 7049144, 7049145, 7049146, 7049147, 7049148, 7049149 Original log message: Adding full bibliography for 7049144--7049149.cif.	7049148.cif
213846	2019-02-26	cif/ Adding structures of 7049144, 7049145, 7049146, 7049147, 7049148, 7049149 via cif-deposit CGI script.	7049148.cif