Information card for entry 4335053

Structure parameters

• Formula: C22 H25 N3 O7
• Calculated formula: C22 H25 N3 O7
• SMILES: O=C(OC)[C@H]1[C@@H](N([C@H](C(=C1O)C(=O)OC)c1nccc(OC)c1)C)c1nccc(OC)c1.O=C(OC)[C@@H]1[C@H](N([C@@H](C(=C1O)C(=O)OC)c1nccc(OC)c1)C)c1nccc(OC)c1
• 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: 12.059 ± 0.006 Å
• b: 9.582 ± 0.005 Å
• c: 18.499 ± 0.009 Å
• α: 90°
• β: 92.933 ± 0.009°
• γ: 90°
• Cell volume: 2134.7 ± 1.9 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: 0.0722
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No