Crystallography Open Database

Information card for entry 7059050

Preview

Coordinates	7059050.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H55.31 Cl2 N14 O10.65
Calculated formula	C27 H55.308 Cl2 N14 O10.654
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	10.514 ± 0.0003 Å
b	13.132 ± 0.0005 Å
c	15.758 ± 0.0006 Å
α	94.242 ± 0.002°
β	103.849 ± 0.002°
γ	111.844 ± 0.002°
Cell volume	1928.43 ± 0.12 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	0.0891
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7059050.cif
227935	2019-11-16	cif/ Adding structures of 7059050, 7059051, 7059052, 7059053, 7059054, 7059055, 7059056 via cif-deposit CGI script.	7059050.cif