Crystallography Open Database

Information card for entry 4067568

Preview

Coordinates	4067568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H33 N3 O W
Calculated formula	C28 H33 N3 O W
SMILES	[W]1234([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)(N=O)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C
Title of publication	Ground-State Electronic Asymmetry in Cp*W(NO)(η1-isonitrile)2Complexes
Authors of publication	Semproni, Scott P.; McNeil, W. Stephen; Baillie, Rhett A.; Patrick, Brian O.; Campana, Charles F.; Legzdins, Peter
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	4
Pages of publication	867
a	14.3244 ± 0.0008 Å
b	24.9425 ± 0.0012 Å
c	13.9735 ± 0.0007 Å
α	90°
β	90.087 ± 0.002°
γ	90°
Cell volume	4992.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
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	0.104
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for significantly intense reflections	0.163
Weighted residual factors for all reflections included in the refinement	0.18
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
178566 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/75.	4067568.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067568.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067568.cif
34232	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067567, 4067568, 4067569 via cif-deposit CGI script.	4067568.cif