Crystallography Open Database

Information card for entry 4510857

Preview

Coordinates	4510857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H78 O12
Calculated formula	C54 H78 O12
Title of publication	Bridge-Disubstituted Calix[4]arenes in the Rare 1,2-Alternate Conformation: Control of the Inclusion Behavior Depending on the Bridge Substituents
Authors of publication	Fischer, Conrad; Bombicz, Petra; Seichter, Wilhelm; Katzsch, Felix; Weber, Edwin
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	5
Pages of publication	2445
a	15.3033 ± 0.0014 Å
b	16.0086 ± 0.0012 Å
c	11.7349 ± 0.0011 Å
α	90°
β	110.679 ± 0.003°
γ	90°
Cell volume	2689.6 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1057
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1883
Weighted residual factors for all reflections included in the refinement	0.2152
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
179655 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/08.	4510857.cif
113577	2014-05-13	cif/ Adding structures of 4510857 via cif-deposit CGI script.	4510857.cif