Crystallography Open Database

Information card for entry 7204419

7204418 << 7204419 >> 7204420

Preview

Coordinates	7204419.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Chemical name	7,7-bis(N,N-dimethylethylenediamino)-8,8- dicyanoquinodimethane : terephthalic acid
Formula	C26 H32 N6 O4
Calculated formula	C26 H32 N6 O4
SMILES	N(C(NCC[NH+](C)C)=C1C=CC(C=C1)=C(C#N)C#N)CC[NH+](C)C.O=C([O-])c1ccc(cc1)C(=O)[O-]
Title of publication	Steering molecular dipoles from centrosymmetric to a noncentrosymmetric and SHG active assembly using remote functionality and complexationElectronic supplementary information (ESI) available: powder SHG variation with particle size for DMEDQ-TPA. See http://www.rsc.org/suppdata/jm/b2/b202804m/
Authors of publication	Jayanty, S.; Gangopadhyay, P.; Radhakrishnan, T. P.
Journal of publication	Journal of Materials Chemistry
Year of publication	2002
Journal volume	12
Journal issue	9
Pages of publication	2792
a	13.2413 ± 0.0011 Å
b	12.5696 ± 0.0008 Å
c	15.3847 ± 0.0011 Å
α	90°
β	95.004 ± 0.006°
γ	90°
Cell volume	2550.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1131
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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
202017 (current)	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.	7204419.cif
180375	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 7/20/44.	7204419.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.	7204419.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7204419.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204419.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.	7204419.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/.	7204419.cif