Information card for entry 4335070

Structure parameters

• Formula: C23 H22 Br4 N4 O5
• Calculated formula: C23 H22 Br4 N4 O5
• SMILES: Brc1c(ncc(Br)c1)[C@@H]1N([C@H]([C@]2(CN(C[C@@]1(C2=O)C(=O)OC)C)C(=O)OC)c1ncc(Br)cc1Br)C.Brc1c(ncc(Br)c1)[C@H]1N([C@@H]([C@@]2(CN(C[C@]1(C2=O)C(=O)OC)C)C(=O)OC)c1ncc(Br)cc1Br)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: 10.003 ± 0.004 Å
• b: 11.617 ± 0.005 Å
• c: 11.979 ± 0.006 Å
• α: 104.794 ± 0.015°
• β: 95.52 ± 0.011°
• γ: 104.576 ± 0.013°
• Cell volume: 1283.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No