Crystallography Open Database

Information card for entry 4112428

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Structure parameters

Common name	1(H2NNMe2)2
Formula	C62 H98 Fe2 N8 S
Calculated formula	C62 H98 Fe2 N8 S
SMILES	CC1=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Fe](N1c1c(cccc1C(C)C)C(C)C)([NH2]N(C)C)S[Fe]1([N](c2c(cccc2C(C)C)C(C)C)=C(C)C=C(C)N1c1c(cccc1C(C)C)C(C)C)[NH2]N(C)C
Title of publication	A Sulfido-Bridged Diiron(II) Compound and Its Reactions with Nitrogenase-Relevant Substrates
Authors of publication	Javier Vela; Sebastian Stoian; Christine J. Flaschenriem; Eckard Münck; Patrick L. Holland
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	4522 - 4523
a	18.143 ± 0.003 Å
b	14.296 ± 0.002 Å
c	24.361 ± 0.004 Å
α	90°
β	92.63 ± 0.003°
γ	90°
Cell volume	6311.9 ± 1.7 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	0.0748
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4112428.cif
178895	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/24.	4112428.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112428.cif
64817	2012-08-24	cif/ Adding structures of 4112428 via cif-deposit CGI script.	4112428.cif