Crystallography Open Database

Information card for entry 7055488

Preview

Coordinates	7055488.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H70 Cl4 Cu4 N16 O17
Calculated formula	C40 H70 Cl4 Cu4 N16 O17
Title of publication	A water molecule in the interior of a 1H-pyrazole Cu2+metallocage
Authors of publication	Pitarch-Jarque, Javier; Belda, Raquel; Blasco, Salvador; Navarro, Pilar; Tejero, Roberto; Junquera-Hernández, José Miguel; Pérez-Mondéjar, Vicente; García-España, Enrique
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	7
Pages of publication	5670
a	23.503 ± 0.0007 Å
b	14.462 ± 0.0004 Å
c	17.167 ± 0.0004 Å
α	90°
β	101.723 ± 0.001°
γ	90°
Cell volume	5713.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1107
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.1991
Weighted residual factors for all reflections included in the refinement	0.2247
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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