Information card for entry 7203568

Structure parameters

• Common name: 1,4-bis((1-pyrazolyl)methyl)benzene, (3,5-dinitrobenzoic acid)2
• Chemical name: 1,4-bis[(1-pyrazolyl)methyl]benzene, (3,5-dinitrobenzoic acid)2
• Formula: C28 H22 N8 O12
• Calculated formula: C28 H22 N8 O12
• SMILES: c1ccn(Cc2ccc(cc2)Cn2cccn2)n1.c1(C(=O)O)cc(cc(c1)N(=O)=O)N(=O)=O.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)O
• Title of publication: Improving success rate of hydrogen-bond driven synthesis of co-crystals
• Authors of publication: Christer B. Aakeröy; John Desper; Meg E. Fasulo
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 586
• a: 12.526 ± 0.003 Å
• b: 10.179 ± 0.002 Å
• c: 12.332 ± 0.003 Å
• α: 90°
• β: 115.038 ± 0.004°
• γ: 90°
• Cell volume: 1424.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0518
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No