Crystallography Open Database

Information card for entry 7701340

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Structure parameters

Formula	C24 H24 Cu F6 N4 O6
Calculated formula	C24 H24 Cu F6 N4 O6
Title of publication	Exploring and predicting intermolecular binding preferences in crystalline Cu(ii) coordination complexes.
Authors of publication	Kodrin, Ivan; Borovina, Mladen; Šmital, Luka; Valdés-Martínez, Jesús; Aakeröy, Christer B; Đaković, Marijana
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
a	8.9094 ± 0.0002 Å
b	8.9094 ± 0.0002 Å
c	33.9781 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2697.09 ± 0.13 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7701340.cif
219233	2019-10-10	cif/ Adding structures of 7701337, 7701338, 7701339, 7701340, 7701341, 7701342, 7701343, 7701344, 7701345, 7701346 via cif-deposit CGI script.	7701340.cif