Information card for entry 1529353

Structure parameters

• Chemical name: 2,2'-bis(1,3-Dithiolylidene) 4,5,7-trinitro-9-fluorenone-2-carboxylic acid methyl ester
• Formula: C21 H11 N3 O9 S4
• Calculated formula: C21 H11 N3 O9 S4
• SMILES: c1c(cc(c2c3c(cc(cc3C(=O)c12)N(=O)=O)N(=O)=O)N(=O)=O)C(=O)OC.S1C=CSC1=C1SC=CS1
• Title of publication: Two Closely Related Organic Charge-Transfer Complexes Based on Tetrathiafulvalene and 9H-fluorenone Derivatives. Competition between Hydrogen Bonding and Stacking Interactions
• Authors of publication: Salmerón-Valverde, Amparo; Bernès, Sylvain
• Journal of publication: Crystals
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 283
• a: 19.078 ± 0.005 Å
• b: 7.2068 ± 0.0014 Å
• c: 19.443 ± 0.004 Å
• α: 90°
• β: 117.833 ± 0.012°
• γ: 90°
• Cell volume: 2364 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No