Crystallography Open Database

Information card for entry 7203965

7203964 << 7203965 >> 7203966

Preview

Coordinates	7203965.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C42 H34 Cl2 O8
Calculated formula	C42 H34 Cl2 O8
SMILES	O1c2ccc(cc2)C(=O)c2ccc(cc2)Oc2ccc(cc2)C(=O)c2ccc(cc2)Oc2ccc(cc2)C(=O)c2ccc1cc2.CO.CO.C(Cl)Cl
Title of publication	Cyclic oligomers of poly(ether ketone) (PEK): synthesis, extraction from polymer, fractionation, and characterisation of the cyclic trimer, tetramer and pentamer
Authors of publication	Ben-Haida, Abderrazak; Colquhoun, Howard M.; Hodge, Philip; Williams, David J.
Journal of publication	Journal of Materials Chemistry
Year of publication	2000
Journal volume	10
Journal issue	9
Pages of publication	2011
a	11.1071 ± 0.0005 Å
b	25.4188 ± 0.0009 Å
c	12.5938 ± 0.0005 Å
α	90°
β	96.911 ± 0.007°
γ	90°
Cell volume	3529.8 ± 0.3 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 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	0.0647
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for all reflections	0.1471
Weighted residual factors for significantly intense reflections	0.1338
Goodness-of-fit parameter for all reflections	1.037
Goodness-of-fit parameter for significantly intense reflections	1.075
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7203965.cif
202017	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7203965.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.	7203965.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.	7203965.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203965.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203965.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7203965.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/.	7203965.cif