Crystallography Open Database

Information card for entry 7204044

7204043 << 7204044 >> 7204045

Preview

Coordinates	7204044.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C19 H18 N2 O4
Calculated formula	C19 H18 N2 O4
Title of publication	A simple, novel method for the preparation of polymer-tetherable, zwitterionic merocyanine NLO-chromophores
Authors of publication	Kay, A. J.; Woolhouse, A. D.; Gainsford, G. J.; Haskell, T. G.; Barnes, T. H.; McKinnie, I. T.; Wyss, C. P.
Journal of publication	Journal of Materials Chemistry
Year of publication	2001
Journal volume	11
Journal issue	4
Pages of publication	996
a	7.761 ± 0.006 Å
b	10.257 ± 0.007 Å
c	11.119 ± 0.008 Å
α	73.408 ± 0.012°
β	80.744 ± 0.012°
γ	70.24 ± 0.014°
Cell volume	796.3 ± 1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2327
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1719
Goodness-of-fit parameter for all reflections	0.793
Goodness-of-fit parameter for all reflections included in the refinement	1.217
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
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.	7204044.cif
295878	2024-11-12	Removed unrecognised data items '_atoms_sites_solution_primary' and '_atoms_sites_solution_secondary' in favour of the standard data items '_atom_sites_solution_primary', '_atoms_sites_solution_secondary' which were already provided with semantically equivalent values.	7204044.cif
180371	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 7/20/40.	7204044.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.	7204044.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7204044.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204044.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.	7204044.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/.	7204044.cif