Crystallography Open Database

Information card for entry 4132526

Preview

Coordinates	4132526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H25 Cl Cu N8 O4
Calculated formula	C25 H25 Cl Cu N8 O4
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	9.47238 ± 0.0001 Å
b	9.82216 ± 0.00011 Å
c	27.9989 ± 0.0003 Å
α	90°
β	98.9437 ± 0.001°
γ	90°
Cell volume	2573.32 ± 0.05 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0309
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0776
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
242496 (current)	2019-11-26	cif/ Adding structures of 4132526 via cif-deposit CGI script.	4132526.cif