Crystallography Open Database

Information card for entry 4132023

4132022 << 4132023 >> 4132024

Preview

Coordinates	4132023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96.08 H64.66 F0.85 Mn0.71 N4 O0.71
Calculated formula	C96.082 H64.6578 F0.847 Mn0.7114 N4 O0.7114
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	14.1015 ± 0.0002 Å
b	15.8829 ± 0.0003 Å
c	21.2236 ± 0.0003 Å
α	95.5849 ± 0.0014°
β	104.613 ± 0.0014°
γ	109.579 ± 0.0018°
Cell volume	4246.68 ± 0.14 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0537
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.1474
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
242065 (current)	2019-11-25	cif/ Adding structures of 4132023 via cif-deposit CGI script.	4132023.cif