Crystallography Open Database

Information card for entry 4132527

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Coordinates	4132527.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 Cl2 Cu F5 N5 O9
Calculated formula	C28 H26 Cl2 Cu F5 N5 O9
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	20.0003 ± 0.0002 Å
b	10.59484 ± 0.00012 Å
c	15.22292 ± 0.00019 Å
α	90°
β	99.1402 ± 0.0012°
γ	90°
Cell volume	3184.78 ± 0.06 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.0737
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242497 (current)	2019-11-26	cif/ Adding structures of 4132527 via cif-deposit CGI script.	4132527.cif