Crystallography Open Database

Information card for entry 4086182

Preview

Coordinates	4086182.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Zr]NMe2BH3
Formula	C17 H48 B N5 Si3 Zr
Calculated formula	C17 H48 B N5 Si3 Zr
SMILES	[Zr]12345(N([Si](C)(C)C)CC[N]3(CCN2[Si](C)(C)C)CCN1[Si](C)(C)C)[N](C)([BH]([H]4)[H]5)C
Title of publication	Zirconium-Catalyzed Amine Borane Dehydrocoupling and Transfer Hydrogenation
Authors of publication	Erickson, Karla A.; Stelmach, John P. W.; Mucha, Neil T.; Waterman, Rory
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	19
Pages of publication	4693
a	24.936 ± 0.003 Å
b	17.7815 ± 0.0018 Å
c	17.424 ± 0.003 Å
α	90°
β	132.751 ± 0.001°
γ	90°
Cell volume	5673.1 ± 1.3 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0226
Residual factor for significantly intense reflections	0.0205
Weighted residual factors for significantly intense reflections	0.0549
Weighted residual factors for all reflections included in the refinement	0.0566
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
170113 (current)	2015-11-06	cif/ Updating files of 4086182 Original log message: Adding full bibliography for 4086182.cif.	4086182.cif
153015	2015-08-07	cif/ Adding structures of 4086182 via cif-deposit CGI script.	4086182.cif