Crystallography Open Database

Information card for entry 4509951

Preview

Coordinates	4509951.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	11,12-bisC3F7dibenzphenazine
Chemical name	11,12-bis(perfluoropropyl)-dibenz[a,c]phenazine
Formula	C26 H10 F14 N2
Calculated formula	C26 H10 F14 N2
SMILES	n1c2cc(C(C(C(F)(F)F)(F)F)(F)F)c(cc2nc2c1c1c(c3c2cccc3)cccc1)C(C(C(F)(F)F)(F)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	16.966 ± 0.004 Å
b	38.644 ± 0.01 Å
c	6.9694 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	4569 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	68
Hermann-Mauguin space group symbol	C c c a :2
Hall space group symbol	-C 2a 2ac
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0682
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4509951.cif
104147	2014-03-10	cif/ Adding structures of 4509950, 4509951, 4509952, 4509953, 4509954, 4509955 via cif-deposit CGI script.	4509951.cif