Crystallography Open Database

Information card for entry 4510858

Preview

Coordinates	4510858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H80 N4 O4
Calculated formula	C58 H80 N4 O4
SMILES	O(C)c1c2cc(cc1C(c1c(OC)c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)C(c1c(OC)c(cc(c1)C(C)(C)C)C2)C)OC)C)C(C)(C)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C
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	9.8931 ± 0.0003 Å
b	10.4773 ± 0.0003 Å
c	14.153 ± 0.0004 Å
α	103.77 ± 0.002°
β	92.73 ± 0.002°
γ	106.487 ± 0.002°
Cell volume	1355.77 ± 0.07 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0836
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1796
Weighted residual factors for all reflections included in the refinement	0.2169
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4510858.cif
113578	2014-05-13	cif/ Adding structures of 4510858 via cif-deposit CGI script.	4510858.cif