Crystallography Open Database

Information card for entry 4127426

Preview

Coordinates	4127426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H103 K4 Mn2 N17 O15
Calculated formula	C57 H101 K4 Mn2 N17 O15
Title of publication	Regulating the Basicity of Metal-Oxido Complexes with a Single Hydrogen Bond and Its Effect on C-H Bond Cleavage.
Authors of publication	Barman, Suman K.; Jones, Jason R.; Sun, Chen; Hill, Ethan A.; Ziller, Joseph W.; Borovik, A. S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	28
Pages of publication	11142 - 11150
a	14.9408 ± 0.001 Å
b	14.9961 ± 0.001 Å
c	20.1209 ± 0.0013 Å
α	99.7945 ± 0.0009°
β	105.665 ± 0.0008°
γ	94.1267 ± 0.0009°
Cell volume	4244.3 ± 0.5 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 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	0.1239
Residual factor for significantly intense reflections	0.0873
Weighted residual factors for significantly intense reflections	0.2389
Weighted residual factors for all reflections included in the refinement	0.2666
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220699 (current)	2019-11-02	cif/ Adding structures of 4127426 via cif-deposit CGI script.	4127426.cif