Crystallography Open Database

Information card for entry 1575061

Preview

Coordinates	1575061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H98 Fe2 S5.2 Sn
Calculated formula	C76 H98 Fe2 S5.2 Sn
Title of publication	Ferrocenyl Substituted Stannanethione and Stannaneselone
Authors of publication	Iijima, Keisuke; Sugamata, Koh; Sasamori, Takahiro
Journal of publication	Molecules
Year of publication	2025
Journal volume	30
Journal issue	13
Pages of publication	2826
a	18.3966 ± 0.0002 Å
b	30.5224 ± 0.0004 Å
c	13.0978 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	7354.52 ± 0.17 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.237
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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