Crystallography Open Database

Information card for entry 4132528

Preview

Coordinates	4132528.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52.33 H45.83 Cu2 F22 N10 O0.58 Sb2
Calculated formula	C52.3307 H45.8267 Cu2 F22 N10 O0.582667 Sb2
Title of publication	Intramolecular Hydrogen Bonding Enhances Stability and Reactivity of Mononuclear Cupric Superoxide Complexes.
Authors of publication	Bhadra, Mayukh; Lee, Jung Yoon C.; Cowley, Ryan E.; Kim, Sunghee; Siegler, Maxime A.; Solomon, Edward I.; Karlin, Kenneth D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	29
Pages of publication	9042 - 9045
a	19.8184 ± 0.0003 Å
b	23.5255 ± 0.0004 Å
c	23.9366 ± 0.0003 Å
α	112.269 ± 0.0015°
β	106.518 ± 0.0013°
γ	102.112 ± 0.0014°
Cell volume	9245.6 ± 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	0.0505
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
242498 (current)	2019-11-26	cif/ Adding structures of 4132528 via cif-deposit CGI script.	4132528.cif