Information card for entry 2214317

Structure parameters

• Chemical name: Bis[4-(2-pyridylmethylamino)phenyl]methane dihydrate
• Formula: C25 H28 N4 O2
• Calculated formula: C25 H28 N4 O2
• SMILES: C(c1ccc(cc1)NCc1ncccc1)c1ccc(cc1)NCc1ncccc1.O.O
• Title of publication: Bis[4-(2-pyridylmethylamino)phenyl]methane dihydrate
• Authors of publication: Maneiro, Marcelino; Llamas-Saiz, Antonio L.; Vembu, Nagarajan; Nolan, Kevin B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3194 - o3195
• a: 13.825 ± 0.0013 Å
• b: 6.5843 ± 0.0006 Å
• c: 25.291 ± 0.002 Å
• α: 90°
• β: 96.461 ± 0.002°
• γ: 90°
• Cell volume: 2287.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0763
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes