Crystallography Open Database

Information card for entry 7049147

Preview

Coordinates	7049147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H73 Al B F3 N2 O3 S
Calculated formula	C52 H73 Al B F3 N2 O3 S
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	10.193 ± 0.002 Å
b	25.619 ± 0.005 Å
c	19.416 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5070.2 ± 1.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.095
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1664
Weighted residual factors for all reflections included in the refinement	0.1868
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
223743 (current)	2019-11-07	cif/ Updating files of 7049144, 7049145, 7049146, 7049147, 7049148, 7049149 Original log message: Adding full bibliography for 7049144--7049149.cif.	7049147.cif
213846	2019-02-26	cif/ Adding structures of 7049144, 7049145, 7049146, 7049147, 7049148, 7049149 via cif-deposit CGI script.	7049147.cif