Crystallography Open Database

Information card for entry 7050873

Preview

Coordinates	7050873.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C29 H21 N S4
Calculated formula	C29 H21 N S4
SMILES	c1cccc2cc3sc4nc5sc6cc7ccccc7cc6sc5c(c4sc3cc12)CCCC
Title of publication	Dinaphtho[2',3':5,6][1,4]dithiino[2,3-b:2,3-e]pyridine, its 16-butyl derivative and dinaphtho[2',3':5,6][1,4]dioxo[2,3-b:2,3-e]pyridine: novel heterocycles as electron donor compounds
Authors of publication	Carlos Troya; Albert Vidal; Enric Brillas; Jordi Rius; Xavier Torrelles; Carlos Alemán; Jordi Casanovas; Luis Juliá
Journal of publication	New J. Chem.
Year of publication	2002
Journal volume	26
Journal issue	10
Pages of publication	1308 - 1313
a	8.813 ± 0.002 Å
b	10.229 ± 0.001 Å
c	14.309 ± 0.003 Å
α	72.49 ± 0.02°
β	78.36 ± 0.02°
γ	82.9 ± 0.02°
Cell volume	1202.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1252
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for all reflections	0.2536
Weighted residual factors for significantly intense reflections	0.2258
Goodness-of-fit parameter for all reflections	1.05
Goodness-of-fit parameter for significantly intense reflections	1.185
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.	7050873.cif
180062	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/08.	7050873.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.	7050873.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7050873.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050873.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7050873.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7050873.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7050873.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050873.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7050873.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7050873.cif