Crystallography Open Database

Information card for entry 7718385

Preview

Coordinates	7718385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 Cl4 Cu2 N10 O8
Calculated formula	C20 H30 Cl4 Cu2 N10 O8
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	7.5005 ± 0.0015 Å
b	8.931 ± 0.002 Å
c	12.916 ± 0.002 Å
α	80.624 ± 0.017°
β	73.129 ± 0.016°
γ	69.64 ± 0.02°
Cell volume	774.4 ± 0.3 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	7718385.cif