Crystallography Open Database

Information card for entry 7112028

7112027 << 7112028 >> 7112029

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Coordinates	7112028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H136 Fe2 N10 Na2 O17 S6
Calculated formula	C86 H136 Fe2 N10 Na2 O17 S6
SMILES	[Fe]123([N]4(CCN1S(=O)(=O)c1c(cc(cc1C)C)C)CCN2S1(=[O][Na]25([O]=S(=[O][Na]6([O]=1)([O]=S(=[O]2)(N1[Fe]27([N](CCN2S(=O)(=O)c2c(cc(cc2C)C)C)(CC1)CCN7S(=[O]6)(=[O]5)c1c(cc(cc1C)C)C)[NH3])c1c(cc(cc1C)C)C)[O]1CCCC1)(N3CC4)c1c(cc(cc1C)C)C)[O]1CCCC1)c1c(cc(cc1C)C)C)[NH3].O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Synthesis, structure and reactivity of FeII/III-NH3 complexes bearing a tripodal sulfonamido ligand
Authors of publication	Nathaniel S. Sickerman; Sonja M. Peterson; Joseph W. Ziller; A. S. Borovik
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2515
a	23.5685 ± 0.0019 Å
b	19.6966 ± 0.0016 Å
c	21.9611 ± 0.0018 Å
α	90°
β	109.862 ± 0.0009°
γ	90°
Cell volume	9588.3 ± 1.4 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

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