Crystallography Open Database

Information card for entry 1549660

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Coordinates	1549660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H82 Fe N6 O4 S2
Calculated formula	C60 H82 Fe N6 O4 S2
SMILES	[Fe]123(N(c4ccccc4N2S(=O)(=O)c2c(cc(cc2C(C)C)C(C)C)C(C)C)c2ccccc2N1S(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)[n]1ccccc1c1[n]3cccc1.N(CC)(CC)CC
Title of publication	Mononuclear complexes of a tridentate redox-active ligand with sulfonamido groups: structure, properties, and reactivity.
Authors of publication	Cook, Sarah A.; Bogart, Justin A.; Levi, Noam; Weitz, Andrew C.; Moore, Curtis; Rheingold, Arnold L.; Ziller, Joseph W.; Hendrich, Michael P.; Borovik, A. S.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	31
Pages of publication	6540 - 6547
a	10.6709 ± 0.0011 Å
b	17.4933 ± 0.0018 Å
c	17.8715 ± 0.0018 Å
α	113.478 ± 0.0012°
β	98.8759 ± 0.0012°
γ	91.3574 ± 0.0013°
Cell volume	3009.9 ± 0.5 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 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	0.1044
Residual factor for significantly intense reflections	0.0895
Weighted residual factors for significantly intense reflections	0.2428
Weighted residual factors for all reflections included in the refinement	0.2597
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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