Information card for entry 7221128

Structure parameters

• Chemical name: tris(Tetrathiafulvalene) bis(9-dicyanomethylene-4,5,7-trinitrofluorene-2-carboxylic acid) acetonitrile disolvate
• Formula: C56 H28 N12 O16 S12
• Calculated formula: C56 H28 N12 O16 S12
• SMILES: c1c2c(c3c(cc(cc3C2=C(C#N)C#N)N(=O)=O)N(=O)=O)c(cc1C(=O)O)N(=O)=O.C1SC(=C2SC=CS2)SC=1.CC#N.S1C=CSC1=C1SC=CS1.c1c2C(c3cc(cc(c3c2c(cc1C(=O)O)N(=O)=O)N(=O)=O)N(=O)=O)=C(C#N)C#N.C1SC(=C2SC=CS2)SC=1.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: 10.0608 ± 0.001 Å
• b: 10.3528 ± 0.0011 Å
• c: 15.612 ± 0.002 Å
• α: 107.535 ± 0.008°
• β: 100.525 ± 0.009°
• γ: 90.877 ± 0.008°
• Cell volume: 1520.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0862
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No