Crystallography Open Database

Information card for entry 7059054

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Structure parameters

Formula	C27 H63 Cl7 N14 O32
Calculated formula	C27 H63 Cl7 N14 O32
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	13.816 ± 0.001 Å
b	13.97 ± 0.001 Å
c	28.683 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5536.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1542
Residual factor for significantly intense reflections	0.0923
Weighted residual factors for significantly intense reflections	0.2567
Weighted residual factors for all reflections included in the refinement	0.2928
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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