Crystallography Open Database

Information card for entry 4070708

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Coordinates	4070708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H5 Fe2 N O6 S2
Calculated formula	C8 H5 Fe2 N O6 S2
Title of publication	Desymmetrized Diiron Azadithiolato Carbonyls: A Step Toward Modeling the Iron-Only Hydrogenases.
Authors of publication	Stanley, Jane L.; Heiden, Zachariah M.; Rauchfuss, Thomas B.; Wilson, Scott R.; De Gioia, Luca; Zampella, Guiseppe
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	1
Pages of publication	119 - 125
a	6.8441 ± 0.0007 Å
b	13.6033 ± 0.0014 Å
c	7.7636 ± 0.0008 Å
α	90°
β	108.98 ± 0.002°
γ	90°
Cell volume	683.51 ± 0.12 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0322
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0641
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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