Crystallography Open Database

Information card for entry 4112427

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Structure parameters

Common name	1(H2NNHMe)2
Formula	C60 H94 Fe2 N8 S
Calculated formula	C60 H94 Fe2 N8 S
SMILES	[Fe]1(S[Fe]2(N(C(=CC(=[N]2c2c(C(C)C)cccc2C(C)C)C)C)c2c(C(C)C)cccc2C(C)C)[NH2]NC)([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(C(C)C)cccc1C(C)C)[NH2]NC
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	14.7025 ± 0.0013 Å
b	16.3018 ± 0.0014 Å
c	25.56 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	6126.1 ± 0.9 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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