Information card for entry 1529352

Structure parameters

• Chemical name: 2,2'-bis(1,3-Dithiolylidene) 4,5,7-trinitro-9-fluorenone-2-carboxylic acid
• Formula: C20 H9 N3 O9 S4
• Calculated formula: C20 H9 N3 O9 S4
• SMILES: c1c(cc(c2c3c(cc(cc3C(=O)c12)N(=O)=O)N(=O)=O)N(=O)=O)C(=O)O.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: 8.0275 ± 0.001 Å
• b: 7.8676 ± 0.0013 Å
• c: 34.961 ± 0.005 Å
• α: 90°
• β: 90.106 ± 0.009°
• γ: 90°
• Cell volume: 2208 ± 0.6 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: 0.0873
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No