Crystallography Open Database

Information card for entry 4078905

Preview

Coordinates	4078905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H27 Nb O Si2
Calculated formula	C17 H27 Nb O Si2
SMILES	[NbH]12345678([c]9([Si](C)(C)C)[cH]1[cH]2[cH]3[cH]49)([c]1([cH]8[cH]7[cH]6[cH]51)[Si](C)(C)C)C#[O]
Title of publication	Experimental and Theoretical Studies of the Hydrogenation of α,β-Unsaturated Acids by an 18eHydride Carbonylniobocene Complex
Authors of publication	Antiñolo, Antonio; Dorani, Khédidja; García-Yuste, Santiago; López-Solera, Isabel; Otero, Antonio; Tercero-Morales, María Teresa; Kovács, Gábor; Ujaque, Gregori; Lledós, Agustí
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	14
Pages of publication	5177
a	12.1324 ± 0.0012 Å
b	12.8187 ± 0.0015 Å
c	12.7936 ± 0.0015 Å
α	90°
β	97.575 ± 0.003°
γ	90°
Cell volume	1972.3 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
178678 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/89.	4078905.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078905.cif
66440	2012-09-09	cif/ Adding structures of 4078905 via cif-deposit CGI script.	4078905.cif