Crystallography Open Database

Information card for entry 7200795

7200794 << 7200795 >> 7200796

Preview

Coordinates	7200795.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(S-N-(1-phenylethyl)pyrrolo)tetrathiafulvalene
Formula	C26 H22 N2 S4
Calculated formula	C26 H22 N2 S4
SMILES	c12c(cn(c1)[C@@H](C)c1ccccc1)SC(=C1Sc3c(cn(c3)[C@@H](C)c3ccccc3)S1)s2
Title of publication	Novel enantiopure bis(pyrrolo)tetrathiafulvalene donors exhibiting chiral crystal packing arrangements
Authors of publication	Yang, Songjie; Brooks, Andrew C.; Martin, Lee; Day, Peter; Li, Hongchao; Horton, Peter; Male, Louise; Wallis, John D.
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	6
Pages of publication	993
a	7.4847 ± 0.0004 Å
b	7.4847 ± 0.0004 Å
c	42.565 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2384.5 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.1479
Residual factor for significantly intense reflections	0.0893
Weighted residual factors for significantly intense reflections	0.1303
Weighted residual factors for all reflections included in the refinement	0.1486
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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
180338 (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 7/20/07.	7200795.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200795.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200795.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200795.cif