Crystallography Open Database

Information card for entry 7204902

7204901 << 7204902 >> 7204903

Preview

Coordinates	7204902.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	sodium 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetra(benzoyl)methoxy calix(4)arene monoacetonitrile perchlorate
Formula	C80 H91 Cl N Na O14
Calculated formula	C80 H88 Cl N Na O14
SMILES	[Na]1234567[O](c8c9cc(cc8Cc8c(c(cc(c8)C(C)(C)C)Cc8c(c(cc(c8)C(C)(C)C)Cc8c(c(cc(c8)C(C)(C)C)C9)[O]6CC(=[O]7)c6ccccc6)[O]4CC(=[O]5)c4ccccc4)[O]2CC(=[O]3)c2ccccc2)C(C)(C)C)CC(=[O]1)c1ccccc1.Cl(=O)(=O)(=O)[O-].CC#N.CCO.O
Title of publication	Lower rim calix(4)arene ketone derivatives and their interaction with alkali metal cations. Structural and thermodynamic (solution and complexation) characterisation of the tetraphenyl ketone derivative and its sodium complex
Authors of publication	Danil de Namor, Angela F.; Kowalska, Dorota; Castellano, Eduardo E.; Piro, Oscar E.; Sueros Velarde, Felix J.; Villanueva Salas, Jose
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2001
Journal volume	3
Journal issue	18
Pages of publication	4010
a	19.8693 ± 0.0009 Å
b	13.459 ± 0.0005 Å
c	30.405 ± 0.002 Å
α	90°
β	108.422 ± 0.002°
γ	90°
Cell volume	7714.3 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1504
Residual factor for significantly intense reflections	0.1066
Weighted residual factors for significantly intense reflections	0.3058
Weighted residual factors for all reflections included in the refinement	0.3416
Goodness-of-fit parameter for all reflections included in the refinement	1.32
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
180380 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/49.	7204902.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7204902.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7204902.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204902.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7204902.cif