Information card for entry 4335063

Structure parameters

• Formula: C18 H19 N5 O5
• Calculated formula: C18 H19 N5 O5
• SMILES: O=C(OC)C1=C(O)[C@H]([C@@H](N([C@H]1c1nccnc1)C)c1nccnc1)C(=O)OC.O=C(OC)C1=C(O)[C@@H]([C@H](N([C@@H]1c1nccnc1)C)c1nccnc1)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: 9.953 ± 0.005 Å
• b: 10.32 ± 0.005 Å
• c: 17.131 ± 0.008 Å
• α: 90°
• β: 92.223 ± 0.012°
• γ: 90°
• Cell volume: 1758.3 ± 1.5 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: 0.0679
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No