Crystallography Open Database

Information card for entry 7111503

Preview

Coordinates	7111503.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	t-bu-calix[4]arene mesitylene
Formula	C53 H68 O4
Calculated formula	C53 H68 O4
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	29.397 ± 0.004 Å
b	12.4786 ± 0.0017 Å
c	12.7216 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	4666.7 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1133
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.1593
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
180229 (current)	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.	7111503.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	7111503.cif
96549	2014-01-29	cif/ Adding structures of 7111501, 7111502, 7111503 via cif-deposit CGI script.	7111503.cif