Crystallography Open Database

Information card for entry 7203760

7203759 << 7203760 >> 7203761

Preview

Coordinates	7203760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H16 N4 O5 S
Calculated formula	C29 H16 N4 O5 S
SMILES	c1c(cc(c2c3c(cc(cc3C(=O)c12)N(=O)=O)C#N)C#N)N(=O)=O.s1c2c(cccc2c2cccc(c12)C)C
Title of publication	Ultra-deep desulfurization of transportation fuels via charge-transfer complexes under ambient conditions
Authors of publication	Sévignon, Marc; Macaud, Mathieu; Favre-Réguillon, Alain; Schulz, Jürgen; Rocault, Muriel; Faure, René; Vrinat, Michel; Lemaire, Marc
Journal of publication	Green Chemistry
Year of publication	2005
Journal volume	7
Journal issue	6
Pages of publication	413
a	7.731 ± 0.0004 Å
b	15.143 ± 0.0009 Å
c	21.152 ± 0.0014 Å
α	90°
β	98.189 ± 0.002°
γ	90°
Cell volume	2451 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
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	0.1471
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1599
Weighted residual factors for all reflections included in the refinement	0.2079
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180368 (current)	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 7/20/37.	7203760.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203760.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203760.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.	7203760.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203760.cif