Crystallography Open Database

Information card for entry 4116608

Preview

Coordinates	4116608.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H52 N4 O4
Calculated formula	C50 H52 N4 O6
SMILES	c12[C@](c3ccc([C@](c4ccc([nH]4)[C@@](c4ccc([C@@](c([nH]2)cc1)(C)c1ccc(cc1)O)[nH]4)(C)c1ccc(cc1)O)(C)c1ccc(cc1)O)[nH]3)(C)c1ccc(cc1)O.CO.CO
Title of publication	Calix[4]pyrroles Containing Deep Cavities and Fixed Walls. Synthesis, Structural Studies, and Anion Binding Properties of the Isomeric Products Derived from the Condensation of p-Hydroxyacetophenone and Pyrrole
Authors of publication	Pavel Anzenbacher; Karolina Jursíková; Vincent M. Lynch; Philip A. Gale; Jonathan L. Sessler
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	11020 - 11021
a	9.453 ± 0.0003 Å
b	14.998 ± 0.0005 Å
c	14.672 ± 0.0005 Å
α	90°
β	102.922 ± 0.002°
γ	90°
Cell volume	2027.46 ± 0.12 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0845
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for all reflections	0.1152
Weighted residual factors for significantly intense reflections	0.0985
Goodness-of-fit parameter for all reflections	0.985
Goodness-of-fit parameter for significantly intense reflections	1.031
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
178937 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/66.	4116608.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.	4116608.cif
72735	2013-01-26	cif/ Adding structures of 4116608 via cif-deposit CGI script.	4116608.cif