Crystallography Open Database

Information card for entry 7718386

Preview

Coordinates	7718386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 Cl2 Cu N4 O4
Calculated formula	C11 H14 Cl2 Cu N4 O4
Title of publication	Influence of imidazole functionalization on the properties of small molecule models of the LPMO active site
Authors of publication	Gilbert, Ugo; Mu, Xiao; Lam, Sarah; De Leener, Gaël; Schoenauen, Martin; Bottin, Maëlle; Robeyns, Koen; Luhmer, Michel; Robiette, Raphaël; Singleton, Michael L.
Journal of publication	Dalton Transactions
Year of publication	2025
a	12.8007 ± 0.0009 Å
b	8.0922 ± 0.0004 Å
c	15.2526 ± 0.001 Å
α	90°
β	108.525 ± 0.007°
γ	90°
Cell volume	1498.09 ± 0.17 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 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	0.034
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
298547 (current)	2025-03-21	cif/ Adding structures of 7718380, 7718381, 7718382, 7718383, 7718384, 7718385, 7718386, 7718387 via cif-deposit CGI script.	7718386.cif