Crystallography Open Database

Information card for entry 4070476

Preview

Coordinates	4070476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 Ni O2
Calculated formula	C20 H22 Ni O2
SMILES	[cH]12[c]3([cH]4[cH]5[cH]2[Ni]26781345[cH]1[cH]2[cH]6[cH]7[c]81C/C=C/C(=O)C)C/C=C/C(=O)C
Title of publication	Carbonyl-Substituted Nickelocenes by the Cross-Metathesis Route
Authors of publication	Buchowicz, Włodzimierz; Szmajda, Magdalena
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	23
Pages of publication	6838
a	10.0186 ± 0.0003 Å
b	7.6871 ± 0.0002 Å
c	10.9056 ± 0.0003 Å
α	90°
β	104.31 ± 0.002°
γ	90°
Cell volume	813.82 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
178593 (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 4/07/04.	4070476.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4070476.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070476.cif
40732	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4070476 via cif-deposit CGI script.	4070476.cif