Crystallography Open Database

Information card for entry 4116312

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Coordinates	4116312.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	40215
Formula	C50 H64 Cl2 Fe2 N8 O12
Calculated formula	C50 H64 Cl2 Fe2 N8 O12
SMILES	C1CCCO1.C1c2cccc(C)[n]2[Fe]2345([n]6c(cccc6C[N]12Cc1cccc(C)[n]51)C)O[Fe]1254([N](Cc4cccc(C)[n]14)(Cc1cccc(C)[n]21)Cc1cccc(C)[n]51)O3.[O-]Cl(=O)(=O)=O.C1CCCO1.[O-]Cl(=O)(=O)=O
Title of publication	Complexes with FeIII2(μ-O)(μ-OH), FeIII2(μ-O)2, and [FeIII3(μ2-O)3] Cores: Structures, Spectroscopy, and Core Interconversions
Authors of publication	Hui Zheng; Yan Zang; Yanhong Dong; Victor G. Young; Lawrence Que
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	2226 - 2235
a	13.222 ± 0.003 Å
b	14.062 ± 0.003 Å
c	14.818 ± 0.003 Å
α	90°
β	112.76 ± 0.03°
γ	90°
Cell volume	2540.5 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1184
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for all reflections	0.1767
Weighted residual factors for significantly intense reflections	0.1468
Goodness-of-fit parameter for all reflections	1.046
Goodness-of-fit parameter for significantly intense reflections	1.102
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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