Information card for entry 7221127

Structure parameters

• Chemical name: Tetrathiafulvalene 9-dicyanomethylene-4,5,7-trinitrofluorene-2-carboxylic acid monohydrate
• Formula: C23 H11 N5 O9 S4
• Calculated formula: C23 H11 N5 O9 S4
• 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: 15.9432 ± 0.0014 Å
• b: 12.1351 ± 0.0009 Å
• c: 13.5738 ± 0.0011 Å
• α: 90°
• β: 104.572 ± 0.007°
• γ: 90°
• Cell volume: 2541.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No