Crystallography Open Database

Information card for entry 7214353

Preview

Coordinates	7214353.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	P-1-5 [tetra(3-pyridyl) CVT]2, (4-NO2-PhCOOH)8 (PhNO2)5 (H2 O)2
Formula	C238 H237 N21 O60
Calculated formula	C238 H237 N21 O60
Title of publication	Structure and thermodynamics of a multimeric cavitand assembly
Authors of publication	Aakeröy, Christer B.; Chopade, Prashant D.; Quinn, Colette F.; Desper, John
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	18
Pages of publication	3796
a	13.321 ± 0.0009 Å
b	52.697 ± 0.004 Å
c	16.3401 ± 0.0011 Å
α	90°
β	109.773 ± 0.003°
γ	90°
Cell volume	10794.1 ± 1.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0755
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1685
Weighted residual factors for all reflections included in the refinement	0.1806
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180474 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/43.	7214353.cif
109293	2014-04-10	cif/ Adding structures of 7214351, 7214352, 7214353 via cif-deposit CGI script.	7214353.cif