Crystallography Open Database

Information card for entry 4123593

Preview

Coordinates	4123593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C119.16 H128.44 Cl0.78 Mn N7.89 O P
Calculated formula	C119.162 H128.437 Cl0.781 Mn N7.8855 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	22.6324 ± 0.0003 Å
b	23.4125 ± 0.0003 Å
c	23.4458 ± 0.0004 Å
α	118.407 ± 0.0015°
β	98.4848 ± 0.0013°
γ	93.6179 ± 0.0011°
Cell volume	10680.4 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0996
Residual factor for significantly intense reflections	0.0861
Weighted residual factors for significantly intense reflections	0.2439
Weighted residual factors for all reflections included in the refinement	0.2572
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	4123593.cif
136293	2015-05-13	cif/ Adding structures of 4123593 via cif-deposit CGI script.	4123593.cif