Crystallography Open Database

Information card for entry 7718387

Preview

Coordinates	7718387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H54 Cl2 Cu2 F12 N10 P2
Calculated formula	C56 H54 Cl2 Cu2 F12 N10 P2
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	33.255 ± 0.0011 Å
b	7.3015 ± 0.0003 Å
c	23.7923 ± 0.0008 Å
α	90°
β	99.704 ± 0.003°
γ	90°
Cell volume	5694.4 ± 0.4 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1129
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	7718387.cif