Information card for entry 4335066

Structure parameters

• Formula: C25 H30 N4 O5
• Calculated formula: C25 H30 N4 O5
• SMILES: [C@@]12([C@H](N(C)[C@H]([C@](C1=O)(CN(C2)C)C(=O)OC)c1nccc(c1)C)c1nccc(c1)C)C(=O)OC
• Title of publication: Tuning of the Properties of Transition-Metal Bispidine Complexes by Variation of the Basicity of the Aromatic Donor Groups
• Authors of publication: Peter Comba; Michael Morgen; Hubert Wadepohl
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6481 - 6501
• a: 21.7325 ± 0.0003 Å
• b: 14.04059 ± 0.00014 Å
• c: 7.83516 ± 0.00008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2390.8 ± 0.05 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 K
• Number of distinct elements: 4
• Space group number: 46
• Hermann-Mauguin space group symbol: I m a 2
• Hall space group symbol: I 2 -2a
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No