Crystallography Open Database

Information card for entry 1518368

Preview

Coordinates	1518368.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ksk1928
Formula	C163 H193 Cl6 F2 N10 O15
Calculated formula	C161 H173.53 Cl2 F2 N10 O14.53
Title of publication	Ion pair-induced conformational motion in calix[4]arene-strapped calix[4]pyrroles
Authors of publication	Kim, Sung Kuk; Lynch, Vincent M.; Hay, Benjamin P.; Kim, Jong Seung; Sessler, Jonathan L.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	2
Pages of publication	1404
a	17.7069 ± 0.0004 Å
b	19.2391 ± 0.0003 Å
c	27.8205 ± 0.0006 Å
α	71.903 ± 0.002°
β	75.381 ± 0.002°
γ	69.249 ± 0.002°
Cell volume	8315.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1159
Residual factor for significantly intense reflections	0.0914
Weighted residual factors for significantly intense reflections	0.2854
Weighted residual factors for all reflections included in the refinement	0.3199
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518368.cif
133094	2015-03-06	cif/ Updating files of 1518360, 1518361, 1518362, 1518363, 1518364, 1518365, 1518366, 1518367, 1518368 Original log message: Adding full bibliography for 1518360--1518368.cif.	1518368.cif
128103	2014-12-04	cif/ Adding structures of 1518360, 1518361, 1518362, 1518363, 1518364, 1518365, 1518366, 1518367, 1518368 via cif-deposit CGI script.	1518368.cif