Crystallography Open Database

Information card for entry 4132529

Preview

Coordinates	4132529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 Cu F8 N8 O3.5 S
Calculated formula	C26 H21 Cu F8 N8 O3.5 S
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	16.9714 ± 0.0004 Å
b	25.4865 ± 0.0005 Å
c	30.1352 ± 0.0007 Å
α	113.519 ± 0.002°
β	94.289 ± 0.002°
γ	95.9659 ± 0.0017°
Cell volume	11790.2 ± 0.5 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	0.1092
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1808
Goodness-of-fit parameter for all reflections included in the refinement	1
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
242499 (current)	2019-11-26	cif/ Adding structures of 4132529 via cif-deposit CGI script.	4132529.cif