Crystallography Open Database

Information card for entry 7203928

7203927 << 7203928 >> 7203929

Preview

Coordinates	7203928.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C50 H42 O4
Calculated formula	C50 H42 O4
SMILES	c1c2c(cc3c1cccc3C#CC(O)(c1ccccc1)c1ccccc1)cccc2C#CC(O)(c1ccccc1)c1ccccc1.C(=O)(C)C.C(=O)(C)C
Title of publication	Crystalline inclusion compounds of hosts composed of anthracene, ethylene and crowded alcoholic building blocks
Authors of publication	Edwin Weber; Thomas Hens; Thomas Brehmer; Ingeborg Csöregh
Journal of publication	J. Chem. Soc., Perkin Trans. 2
Year of publication	2000
Journal issue	2
Pages of publication	235 - 241
a	11.5927 ± 0.0003 Å
b	12.8758 ± 0.0005 Å
c	14.0251 ± 0.0004 Å
α	90°
β	105.162 ± 0.002°
γ	90°
Cell volume	2020.59 ± 0.11 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
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	0.0784
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for all reflections	0.1919
Weighted residual factors for significantly intense reflections	0.159
Goodness-of-fit parameter for all reflections	1.059
Goodness-of-fit parameter for significantly intense reflections	1.156
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7203928.cif
209504	2018-08-09	cif/ Updating space group information in entries 4114756, 7008861, 7008862, 7010929, 7010930, 7011287, 7011972, 7011973, 7012416, 7114381, 7114382, 7115197, 7203928, 7204529, 7211170.	7203928.cif
180370	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 7/20/39.	7203928.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.	7203928.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.	7203928.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7203928.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203928.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/.	7203928.cif