Information card for entry 2014004

Structure parameters

• Chemical name: N,N'-Bis(dipiperidin-1-ylmethylene)propane-1,3-diamine
• Formula: C25 H46 N6
• Calculated formula: C25 H46 N6
• SMILES: N(=C(/N1CCCCC1)N1CCCCC1)\CCCN=C(N1CCCCC1)N1CCCCC1
• Title of publication: <i>N</i>,<i>N</i>'-Bis(dipiperidin-1-ylmethylene)propane-1,3-diamine and <i>N</i>,<i>N</i>'-bis(1,3-dimethylperhydropyrimidin-2-ylidene)propane-1,3-diamine
• Authors of publication: Herres, Sonja; Flörke, Ulrich; Henkel, Gerald
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o358 - o360
• a: 10.0619 ± 0.0007 Å
• b: 19.8127 ± 0.0013 Å
• c: 12.7511 ± 0.0008 Å
• α: 90°
• β: 99.594 ± 0.002°
• γ: 90°
• Cell volume: 2506.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes