Information card for entry 4335069

Structure parameters

• Formula: C21 H24 N6 O5
• Calculated formula: C21 H24 N6 O5
• SMILES: O=C(OC)[C@@]12[C@H](N([C@@H]([C@@](CN(C1)C)(C2=O)C(=O)OC)c1nccnc1)C)c1nccnc1.O=C(OC)[C@]12[C@@H](N([C@H]([C@](CN(C1)C)(C2=O)C(=O)OC)c1nccnc1)C)c1nccnc1
• 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: 8.741 ± 0.004 Å
• b: 23.49 ± 0.011 Å
• c: 10.59 ± 0.004 Å
• α: 90°
• β: 109.987 ± 0.013°
• γ: 90°
• Cell volume: 2043.4 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0657
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No