Crystallography Open Database

Information card for entry 4112930

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Structure parameters

Formula	C8 H16 Fe4 N8 O8 S6
Calculated formula	C8 H16 Fe4 N8 O8 S6
Title of publication	Bismercaptoethanediazacyclooctane as a N2S2 Chelating Agent and Cys-X-Cys Mimic for Fe(NO) and Fe(NO)2
Authors of publication	Chao-Yi Chiang; Matthew L. Miller; Joseph H. Reibenspies; Marcetta Y. Darensbourg
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	10867 - 10874
a	7.7217 ± 0.0008 Å
b	11.3593 ± 0.0011 Å
c	15.5075 ± 0.0015 Å
α	98.959 ± 0.002°
β	97.956 ± 0.002°
γ	104.367 ± 0.002°
Cell volume	1279.1 ± 0.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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