Information card for entry 8102294

Structure parameters

• Formula: C27 H45 N3
• Calculated formula: C27 H45 N3
• SMILES: c1(c(c(c(c(c1C)CN1CCCCC1)C)CN1CCCCC1)C)CN1CCCCC1
• Title of publication: Crystal structure of 1,3,5-tris(piperidino-1-ylmethyl)-2,4,6-trimethyl-benzene, C27H45N3
• Authors of publication: Chen Xu; Hong-Ji Ma; Zhi-Qiang Wang; Bao-Ming Ji
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 3
• Pages of publication: 262
• a: 11.4477 ± 0.0015 Å
• b: 24.793 ± 0.003 Å
• c: 9.7666 ± 0.0013 Å
• α: 90°
• β: 113.087 ± 0.002°
• γ: 90°
• Cell volume: 2550 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1232
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.2221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No