Crystallography Open Database

Information card for entry 4509952

Preview

Coordinates	4509952.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	11,12-bisC4F9dibenzphenazine
Chemical name	11,12-bis(perfluorobutyl)-dibenz[a,c]phenazine
Formula	C28 H10 F18 N2
Calculated formula	C28 H10 F18 N2
SMILES	FC(F)(c1cc2nc3c(nc2cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1c(c2c3cccc2)cccc1)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	7.3069 ± 0.0011 Å
b	17.986 ± 0.003 Å
c	39.263 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	5160 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.1487
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	4509952.cif
104147	2014-03-10	cif/ Adding structures of 4509950, 4509951, 4509952, 4509953, 4509954, 4509955 via cif-deposit CGI script.	4509952.cif