Crystallography Open Database

Information card for entry 4124289

Preview

Coordinates	4124289.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C103.24 H114.87 Cr N10.62 O0.05
Calculated formula	C103.244 H114.866 Cr N10.622 O0.053
Title of publication	Mn(V)(O) versus Cr(V)(O) Porphyrinoid Complexes: Structural Characterization and Implications for Basicity Controlling H-Atom Abstraction.
Authors of publication	Baglia, Regina A.; Prokop-Prigge, Katharine A; Neu, Heather M.; Siegler, Maxime A.; Goldberg, David P.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	34
Pages of publication	10874 - 10877
a	12.2628 ± 0.0003 Å
b	18.0788 ± 0.0004 Å
c	20.8997 ± 0.0005 Å
α	75.7972 ± 0.0018°
β	81.3662 ± 0.0019°
γ	75.8437 ± 0.0019°
Cell volume	4335.3 ± 0.18 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	0.0717
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1812
Weighted residual factors for all reflections included in the refinement	0.1908
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
154645 (current)	2015-09-06	cif/ Updating files of 4124289 Original log message: Adding full bibliography for 4124289.cif.	4124289.cif
153626	2015-08-25	cif/ Adding structures of 4124289 via cif-deposit CGI script.	4124289.cif