Crystallography Open Database

Information card for entry 4132021

4132020 << 4132021 >> 4132022

Preview

Coordinates	4132021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91 H59 Mn N4 O
Calculated formula	C91 H59 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	14.1236 ± 0.0002 Å
b	15.7359 ± 0.0003 Å
c	21.2624 ± 0.0003 Å
α	94.8197 ± 0.0014°
β	105.143 ± 0.0015°
γ	109.402 ± 0.0016°
Cell volume	4226.02 ± 0.13 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	0.0483
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4132021.html