Crystallography Open Database

Information card for entry 1549659

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Coordinates	1549659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H93 Fe N5 O6 S2
Calculated formula	C59 H93 Fe N5 O6 S2
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	9.4615 ± 0.0009 Å
b	18.3994 ± 0.0018 Å
c	18.765 ± 0.0019 Å
α	107.605 ± 0.0012°
β	100.024 ± 0.0012°
γ	93.8094 ± 0.0012°
Cell volume	3041.4 ± 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	0.0995
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.2149
Weighted residual factors for all reflections included in the refinement	0.2349
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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