Information card for entry 4335762

Structure parameters

• Formula: C14 H23 N3
• Calculated formula: C14 H23 N3
• SMILES: [nH]1c(ccc1CN1CCCC1)CN1CCCC1
• Title of publication: Effects of Metal Coordination on the π-System of the 2,5-Bis-{(pyrrolidino)-methyl}-pyrrole Pincer Ligand
• Authors of publication: Christian Maaß; Diego M. Andrada; Ricardo A. Mata; Regine Herbst-Irmer; Dietmar Stalke
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 9539 - 9548
• a: 8.903 ± 0.002 Å
• b: 16.681 ± 0.003 Å
• c: 18.058 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2681.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes