Information card for entry 2012319

Structure parameters

• Chemical name: 2,4,5,7-tetranitrofluoren-9-one bis(chlorobenzene) solvate
• Formula: C25 H14 Cl2 N4 O9
• Calculated formula: C25 H14 Cl2 N4 O9
• SMILES: c1c(cc(c2c1C(=O)c1cc(cc(c21)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O.Clc1ccccc1.Clc1ccccc1
• Title of publication: Cocrystals of 2-(2,4,5,7-tetranitrofluoren-9-ylidene)propanedinitrile and 2,4,5,7-tetranitrofluoren-9-one with chlorobenzene
• Authors of publication: Batsanov, Andrei S.; Perepichka, Igor F.; Bryce, Martin R.; Howard, Judith A. K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1299 - 1302
• a: 6.984 ± 0.001 Å
• b: 15.088 ± 0.002 Å
• c: 23.217 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2446.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.142
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes