Information card for entry 4335055

Structure parameters

• Formula: C22 H25 N3 O5 S2
• Calculated formula: C22 H25 N3 O5 S2
• SMILES: S(c1cc(ncc1)[C@@H]1N([C@H]([C@@H](C(=C1C(=O)OC)O)C(=O)OC)c1nccc(SC)c1)C)C.S(c1cc(ncc1)[C@H]1N([C@@H]([C@H](C(=C1C(=O)OC)O)C(=O)OC)c1nccc(SC)c1)C)C
• 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: 11.684 ± 0.005 Å
• b: 9.606 ± 0.005 Å
• c: 19.602 ± 0.009 Å
• α: 90°
• β: 93.683 ± 0.013°
• γ: 90°
• Cell volume: 2195.5 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No