Information card for entry 4022128

Structure parameters

• Formula: C30 H40 Br2 Mn N4
• Calculated formula: C30 H40 Br2 Mn N4
• SMILES: Br[Mn]12([n]3c4C[C@H]5C[C@@H](c4ccc3C[N]1(CC)Cc1[n]2c2c(cc1)[C@H]1C(C)(C)[C@H](C1)C2)C5(C)C)Br.N#CC
• Title of publication: New Synthetic Routes toward Enantiopure Nitrogen Donor Ligands
• Authors of publication: Xavier Sala; Anna M. Rodríguez; Montserrat Rodríguez; Isabel Romero; Teodor Parella; Alexander von Zelewsky; Antoni Llobet; Jordi Benet-Buchholz
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9283 - 9290
• a: 9.8452 ± 0.0011 Å
• b: 24.338 ± 0.003 Å
• c: 12.7573 ± 0.0014 Å
• α: 90°
• β: 90.164 ± 0.003°
• γ: 90°
• Cell volume: 3056.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No