Crystallography Open Database

Information card for entry 4349336

Preview

Coordinates	4349336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H76 Al B Mg N4 O
Calculated formula	C45 H76 Al B Mg N4 O
SMILES	[Al]([N]12[Mg]34([O]5CCCC5)[N](CC1)(CC[N]3(CC[N]4(CC2)C)C)C)(CC(C)C)(CC(C)C)CC(C)C.[BH](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Reactivity of a Molecular Magnesium Hydride Featuring a Terminal Magnesium-Hydrogen Bond.
Authors of publication	Schnitzler, Silvia; Spaniol, Thomas P.; Okuda, Jun
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	24
Pages of publication	12997 - 13006
a	10.861 ± 0.002 Å
b	11.054 ± 0.002 Å
c	20.918 ± 0.004 Å
α	98.482 ± 0.004°
β	90.449 ± 0.004°
γ	117.07 ± 0.003°
Cell volume	2203.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1041
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.158
Weighted residual factors for all reflections included in the refinement	0.1694
Goodness-of-fit parameter for all reflections included in the refinement	1.29
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
233866 (current)	2019-11-23	cif/ Adding structures of 4349333, 4349334, 4349335, 4349336 via cif-deposit CGI script.	4349336.cif