Crystallography Open Database

Information card for entry 4509953

Preview

Coordinates	4509953.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	11,12-bisC6F13dibenzphenazine
Chemical name	11,12-bis(perfluorohexyl)-dibenz[a,c]phenazine
Formula	C32 H10 F26 N2
Calculated formula	C32 H10 F26 N2
SMILES	FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)c1c(cc2nc3c4c(cccc4)c4c(c3nc2c1)cccc4)C(F)(F)C(F)(F)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	7.5302 ± 0.0008 Å
b	18.595 ± 0.002 Å
c	45.45 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	6364.1 ± 1.2 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	0.0378
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0803
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
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.	4509953.cif
104147	2014-03-10	cif/ Adding structures of 4509950, 4509951, 4509952, 4509953, 4509954, 4509955 via cif-deposit CGI script.	4509953.cif