Information card for entry 2014005

Structure parameters

• Chemical name: N,N'-Bis(1,3-dimethylperhydropyrimidin-2-ylidene)propane-1,3-diamine
• Formula: C15 H30 N6
• Calculated formula: C15 H30 N6
• SMILES: N1(C)CCCN(C)C1=NCCCN=C1N(C)CCCN1C
• 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: 6.9057 ± 0.0007 Å
• b: 7.6661 ± 0.0007 Å
• c: 16.3568 ± 0.0016 Å
• α: 89.307 ± 0.003°
• β: 82.355 ± 0.002°
• γ: 73.152 ± 0.002°
• Cell volume: 821.07 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1233
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes