Crystallography Open Database

Information card for entry 1518367

Preview

Coordinates	1518367.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ksk1823
Formula	C74 H77 Cl3 Cs F N4 O7
Calculated formula	C73 H75.12 Cs F N4 O7
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	17.1643 ± 0.0012 Å
b	20.272 ± 0.0015 Å
c	20.1109 ± 0.0015 Å
α	90°
β	99.129 ± 0.002°
γ	90°
Cell volume	6909 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.1028
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.1865
Weighted residual factors for all reflections included in the refinement	0.2053
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
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.	1518367.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.	1518367.cif
128103	2014-12-04	cif/ Adding structures of 1518360, 1518361, 1518362, 1518363, 1518364, 1518365, 1518366, 1518367, 1518368 via cif-deposit CGI script.	1518367.cif