Information card for entry 2200899

Structure parameters

• Formula: C23 H26 N4 O3
• Calculated formula: C23 H26 N4 O3
• SMILES: O=C1N(N(C(=C1CC1C(=O)N(c2ccccc2)N(C=1C)C)C)C)c1ccccc1.O
• Title of publication: 4,4'-Methylenediantipyrine monohydrate
• Authors of publication: Merz, Klaus
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o338 - o340
• a: 11.937 ± 0.003 Å
• b: 14.74 ± 0.004 Å
• c: 12.085 ± 0.003 Å
• α: 90°
• β: 92.436 ± 0.005°
• γ: 90°
• Cell volume: 2124.5 ± 0.9 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No