Information card for entry 4335068

Structure parameters

• Formula: C25 H30 N4 O5
• Calculated formula: C25 H30 N4 O5
• SMILES: O=C(OC)[C@]12[C@@H](N([C@@H]([C@](CN(C1)C)(C2=O)C(=O)OC)c1ncccc1C)C)c1ncccc1C
• 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: 9.13445 ± 0.00007 Å
• b: 20.36668 ± 0.00011 Å
• c: 12.66689 ± 0.00007 Å
• α: 90°
• β: 98.3614 ± 0.0006°
• γ: 90°
• Cell volume: 2331.48 ± 0.03 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0366
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No