Information card for entry 2012318

Structure parameters

• Chemical name: 2-(2,4,5,7-tetranitrofluorene-9-ylidene)propanedinitrile chlorobenzene solvate
• Formula: C22 H9 Cl N6 O8
• Calculated formula: C22 H9 Cl N6 O8
• SMILES: c1c2C(=C(C#N)C#N)c3cc(cc(c3c2c(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O.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: 16.823 ± 0.002 Å
• b: 8.36 ± 0.006 Å
• c: 17.461 ± 0.003 Å
• α: 90°
• β: 118.33 ± 0.01°
• γ: 90°
• Cell volume: 2161.6 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes