Crystallography Open Database

Information card for entry 4113096

Preview

Coordinates	4113096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H27 Cl3 F10 N4
Calculated formula	C57 H26 Cl3.01 F10 N4
Title of publication	Calix[4]phyrins. Effect of Peripheral Substituents on Conformational Mobility and Structure within a Series of Related Systems
Authors of publication	Bohumil Dolenský; Jiří Kroulík; Vladimír Král; Jonathan L. Sessler; Hana Dvořáková; Petr Bouř; Markéta Bernátková; Christophe Bucher; Vincent Lynch
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13714 - 13722
a	15.0933 ± 0.0002 Å
b	24.4686 ± 0.0003 Å
c	13.2314 ± 0.0002 Å
α	90°
β	107.054 ± 0.001°
γ	90°
Cell volume	4671.65 ± 0.11 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0847
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	1.198
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
178901 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/30.	4113096.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113096.cif
65516	2012-09-05	cif/ Adding structures of 4113096 via cif-deposit CGI script.	4113096.cif