Crystallography Open Database

Information card for entry 4302284

Preview

Coordinates	4302284.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	holsk02
Formula	C42 H60 Fe N2 S
Calculated formula	C42 H60 Fe N2 S
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)Sc1ccc(cc1)C
Title of publication	Ligand Dependence of Binding to Three-Coordinate Fe(II) Complexes
Authors of publication	Chiang, Karen P.; Barrett, Pamela M.; Ding, Feizhi; Smith, Jeremy M.; Kingsley, Savariraj; Brennessel, William W.; Clark, Meghan M.; Lachicotte, Rene J.; Holland, Patrick L.
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Journal issue	12
Pages of publication	5106 - 5116
a	22.1137 ± 0.0011 Å
b	9.6346 ± 0.0005 Å
c	20.4372 ± 0.001 Å
α	90°
β	114.858 ± 0.001°
γ	90°
Cell volume	3950.9 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 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	0.0489
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
210049 (current)	2018-08-22	cif/4/30/22/ Updating bibliography in entries 4302284-4302291.	4302284.cif
179060	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 4/30/22.	4302284.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302284.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302284.cif