Information card for entry 4509955

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 ų
• 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 Fobs: No