Crystallography Open Database

Information card for entry 4331908

4331907 << 4331908 >> 4331909

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Coordinates	4331908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H94 Fe2 K2 N6 O3
Calculated formula	C70 H94 Fe2 K2 N6 O3
SMILES	[Fe]12([OH]3[K][OH]([Fe]45N(C(=C)c6[n]4c(ccc6)C(=C)N5c4c(cccc4C(C)C)C(C)C)c4c(cccc4C(C)C)C(C)C)[K]3)N(C(=C)c3[n]1c(ccc3)C(=C)N2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.O(CC)CC
Title of publication	Bis(imino)pyridine Ligand Deprotonation Promoted by a Transient Iron Amide
Authors of publication	Bouwkamp, Marco W.; Lobkovsky, Emil; Chirik, Paul J.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	1
Pages of publication	2 - 4
a	12.017 ± 0.0017 Å
b	24.309 ± 0.003 Å
c	22.996 ± 0.003 Å
α	90°
β	100.635 ± 0.006°
γ	90°
Cell volume	6602.2 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0739
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
179422 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/19.	4331908.cif
97966	2014-01-29	cif/ Adding structures of 4331908 via cif-deposit CGI script.	4331908.cif