Crystallography Open Database

Information card for entry 4123594

Preview

Coordinates	4123594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C121.52 H130.29 Mn N10.76 O P
Calculated formula	C121.524 H130.286 Mn N10.762 O P
Title of publication	Strong Inhibition of O-Atom Transfer Reactivity for Mn(IV)(O)(π-Radical-Cation)(Lewis Acid) versus Mn(V)(O) Porphyrinoid Complexes.
Authors of publication	Zaragoza, Jan Paulo T.; Baglia, Regina A.; Siegler, Maxime A.; Goldberg, David P.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	20
Pages of publication	6531 - 6540
a	17.17627 ± 0.00019 Å
b	33.6006 ± 0.0003 Å
c	19.614 ± 0.0002 Å
α	90°
β	101.108 ± 0.0011°
γ	90°
Cell volume	11107.8 ± 0.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1749
Weighted residual factors for all reflections included in the refinement	0.1841
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
138227 (current)	2015-06-05	cif/ Updating files of 4123593, 4123594 Original log message: Adding full bibliography for 4123593--4123594.cif.	4123594.cif
136294	2015-05-13	cif/ Adding structures of 4123594 via cif-deposit CGI script.	4123594.cif