Crystallography Open Database

Information card for entry 7214352

Preview

Coordinates	7214352.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CJ-1 ethano 3-pyridyl CVT, (ethanol)9
Formula	C170 H222 N8 O25
Calculated formula	C170 H222 N8 O25
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	12.7536 ± 0.0006 Å
b	13.7525 ± 0.0007 Å
c	24.5901 ± 0.0012 Å
α	105.279 ± 0.002°
β	95.784 ± 0.002°
γ	102.12 ± 0.002°
Cell volume	4011.7 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1515
Residual factor for significantly intense reflections	0.0963
Weighted residual factors for significantly intense reflections	0.2796
Weighted residual factors for all reflections included in the refinement	0.3349
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
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.	7214352.cif
109293	2014-04-10	cif/ Adding structures of 7214351, 7214352, 7214353 via cif-deposit CGI script.	7214352.cif