Crystallography Open Database

Information card for entry 4112426

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Structure parameters

Common name	1(MeCN)
Formula	C60 H85 Fe2 N5 S
Calculated formula	C60 H85 Fe2 N5 S
SMILES	[Fe]1(S[Fe]2N(c3c(cccc3C(C)C)C(C)C)C(=CC(=[N]2c2c(cccc2C(C)C)C(C)C)C)C)([N](c2c(cccc2C(C)C)C(C)C)=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)[N]#CC
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	8.926 ± 0.0006 Å
b	13.2286 ± 0.0009 Å
c	13.8214 ± 0.001 Å
α	87.708 ± 0.001°
β	80.563 ± 0.001°
γ	78.737 ± 0.001°
Cell volume	1578.86 ± 0.19 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0837
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1799
Weighted residual factors for all reflections included in the refinement	0.2005
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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