Crystallography Open Database

Information card for entry 7059053

Preview

Coordinates	7059053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H68 As3 F12 N14 O27 S4
Calculated formula	C31 H68 As3 F12 N14 O27 S4
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
a	12.6927 ± 0.0004 Å
b	15.1722 ± 0.0005 Å
c	17.0426 ± 0.0005 Å
α	96.081 ± 0.003°
β	90.171 ± 0.003°
γ	109.012 ± 0.003°
Cell volume	3083.05 ± 0.18 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
227935 (current)	2019-11-16	cif/ Adding structures of 7059050, 7059051, 7059052, 7059053, 7059054, 7059055, 7059056 via cif-deposit CGI script.	7059053.cif