Crystallography Open Database

Information card for entry 4348483

Preview

Coordinates	4348483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H25 F3 Mn N6 O4 S
Calculated formula	C27 H25 F3 Mn N6 O4 S
Title of publication	Steric and Electronic Influence on Proton-Coupled Electron-Transfer Reactivity of a Mononuclear Mn(III)-Hydroxo Complex.
Authors of publication	Rice, Derek B.; Wijeratne, Gayan B.; Burr, Andrew D.; Parham, Joshua D.; Day, Victor W.; Jackson, Timothy A.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	16
Pages of publication	8110 - 8120
a	11.9552 ± 0.0016 Å
b	14.164 ± 0.002 Å
c	18.528 ± 0.003 Å
α	107.482 ± 0.004°
β	90.366 ± 0.004°
γ	109.556 ± 0.004°
Cell volume	2799.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.148
Weighted residual factors for all reflections included in the refinement	0.1498
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
232989 (current)	2019-11-23	cif/ Adding structures of 4348483 via cif-deposit CGI script.	4348483.cif