Crystallography Open Database

Information card for entry 4509955

Preview

Coordinates	4509955.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	9,10-bisC4F9dithiophenephenazine
Chemical name	9,10-bis(perfluorobutyl)-dithieno[2,3-a: 3',2'-c]phenazine
Formula	C24 H6 F18 N2 S2
Calculated formula	C24 H6 F18 N2 S2
SMILES	s1c2c3nc4c(nc3c3sccc3c2cc1)cc(c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Title of publication	Rational Design of Lamellar π‒π Stacked Organic Crystalline Materials with Short Interplanar Distance
Authors of publication	Putta, Anjaneyulu; Mottishaw, Jeffery D.; Wang, Zhihua; Sun, Haoran
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	1
Pages of publication	350
a	6.7136 ± 0.0006 Å
b	9.5424 ± 0.0009 Å
c	19.8914 ± 0.0018 Å
α	81.818 ± 0.001°
β	85.346 ± 0.001°
γ	82.085 ± 0.001°
Cell volume	1246.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
179635 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/99.	4509955.cif
104147	2014-03-10	cif/ Adding structures of 4509950, 4509951, 4509952, 4509953, 4509954, 4509955 via cif-deposit CGI script.	4509955.cif