Information card for entry 4335067

Structure parameters

• Formula: C25 H30 N4 O5 S2
• Calculated formula: C25 H30 N4 O5 S2
• SMILES: S(c1cc(ncc1)[C@H]1N([C@H]([C@]2(CN(C[C@@]1(C2=O)C(=O)OC)C)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: 33.75 ± 0.002 Å
• b: 8.2327 ± 0.0006 Å
• c: 19.4466 ± 0.0014 Å
• α: 90°
• β: 108.129 ± 0.001°
• γ: 90°
• Cell volume: 5135.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.263
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No