Crystallography Open Database

Information card for entry 7111501

Preview

Structure parameters

Common name	t-bu-calix[4]arene menthol
Formula	C98 H132 O9
Calculated formula	C98 H132 O9
Title of publication	What we have learned from the study of solid p-tert-butylcalix[4]arene compounds
Authors of publication	Ripmeester, J. A.; Enright, G. D.; Ratcliffe, C. I.; Udachin, K. A.; Moudrakovski, I. L.
Journal of publication	Chemical Communications
Year of publication	2006
Journal issue	48
Pages of publication	4986 - 4996
a	12.6609 ± 0.001 Å
b	12.8921 ± 0.001 Å
c	14.5868 ± 0.0012 Å
α	112.056 ± 0.001°
β	103.324 ± 0.002°
γ	90.492 ± 0.002°
Cell volume	2135.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0991
Residual factor for significantly intense reflections	0.0764
Weighted residual factors for significantly intense reflections	0.2118
Weighted residual factors for all reflections included in the refinement	0.2282
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111501.cif
180229	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15.	7111501.cif
96549	2014-01-29	cif/ Adding structures of 7111501, 7111502, 7111503 via cif-deposit CGI script.	7111501.cif