Crystallography Open Database

Information card for entry 7055487

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Coordinates	7055487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H38 Cl2 N8 O8
Calculated formula	C20 H38 Cl2 N8 O8
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	8.919 ± 0.0003 Å
b	9.336 ± 0.0004 Å
c	9.741 ± 0.0003 Å
α	65.97 ± 0.002°
β	89.173 ± 0.002°
γ	70.563 ± 0.002°
Cell volume	691.66 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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