Crystallography Open Database

Information card for entry 7059052

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Coordinates	7059052.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H88 N14 O48 P11
Calculated formula	C27 H88.0011 N14 O48 P11
Title of publication	Water and Oxoanion Encapsulation Chemistry in a 1H-Pyrazole azacryptand
Authors of publication	Pitarch-Jarque, Javier; Rissanen, Kari; Garcia-Granda, Santiago; Lopera, Alberto; Clares, Maria Paz; García-España, Enrique; Blasco, Salvador
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	47
Pages of publication	18915 - 18924
a	14.8632 ± 0.0002 Å
b	20.1186 ± 0.0002 Å
c	24.797 ± 0.0004 Å
α	90°
β	112.325 ± 0.001°
γ	90°
Cell volume	6859.17 ± 0.17 Å³
Cell temperature	288.15 K
Ambient diffraction temperature	288.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0884
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.2239
Weighted residual factors for all reflections included in the refinement	0.2432
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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