Crystallography Open Database

Information card for entry 4132022

4132021 << 4132022 >> 4132023

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Coordinates	4132022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C97 H65 Mn N4 O
Calculated formula	C97 H65 Mn N4 O
Title of publication	A Reactive Manganese(IV)-Hydroxide Complex: A Missing Intermediate in Hydrogen Atom Transfer by High-Valent Metal-Oxo Porphyrinoid Compounds.
Authors of publication	Zaragoza, Jan Paulo T.; Siegler, Maxime A.; Goldberg, David P.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	12
Pages of publication	4380 - 4390
a	14.2994 ± 0.0003 Å
b	16.0576 ± 0.0003 Å
c	21.14 ± 0.0003 Å
α	95.3261 ± 0.0013°
β	105.447 ± 0.0015°
γ	110.607 ± 0.0016°
Cell volume	4284.67 ± 0.15 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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