Information card for entry 7221123

Structure parameters

• Chemical name: Tetrathiafulvalene 9-dicyanomethylene-2,7-dinitrofluorene acetonitrile monosolvate
• Formula: C24 H13 N5 O4 S4
• Calculated formula: C24 H13 N5 O4 S4
• SMILES: c1c(ccc2c3ccc(cc3C(=C(C#N)C#N)c12)N(=O)=O)N(=O)=O.S1C=CSC1=C1SC=CS1.CC#N
• Title of publication: Crystal growth and characterization of solvated organic charge-transfer complexes built on TTF and 9-dicyanomethylenefluorene derivatives
• Authors of publication: Salmerón-Valverde, Amparo; Bernès, Sylvain
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 32
• Pages of publication: 6227
• a: 7.141 ± 0.002 Å
• b: 17.151 ± 0.004 Å
• c: 20.891 ± 0.005 Å
• α: 90°
• β: 99.18 ± 0.03°
• γ: 90°
• Cell volume: 2525.9 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No