Crystallography Open Database

Information card for entry 4304409

Preview

Coordinates	4304409.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	holas21
Formula	C37 H53 Fe N2 O2
Calculated formula	C37 H53 Fe N2 O2
SMILES	[Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)(C#[O])C#[O]
Title of publication	Reduction of CO2 to CO Using Low-Coordinate Iron: Formation of a Four-Coordinate Iron Dicarbonyl Complex and a Bridging Carbonate Complex
Authors of publication	Azwana R. Sadique; William W. Brennessel; Patrick L. Holland
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	784 - 786
a	9.5152 ± 0.001 Å
b	12.3578 ± 0.0013 Å
c	16.0411 ± 0.0017 Å
α	97.96 ± 0.002°
β	97.261 ± 0.002°
γ	111.231 ± 0.001°
Cell volume	1709.1 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
179082 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/44.	4304409.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304409.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304409.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304409.cif