Information card for entry 7036686

Structure parameters

• Formula: C12 H32 Cl2 Co N5 O6
• Calculated formula: C12 H32 Cl2 Co N5 O6
• SMILES: [Co]1234([NH]5CCC[C@]5(C(=O)O1)C(O)O)[NH2]CC[N]2(CC[NH2]3)CC[NH2]4.[Cl-].[Cl-].O.O
• Title of publication: Stereoretentive formylation of (S)-proline: new application of the self-regeneration of stereo-centres (SRS) principle via chelation to cobalt(iii).
• Authors of publication: Temizsoy, Mehmet; Sethi, Waqas; Reinholdt, Anders; Schau-Magnussen, Magnus; Bendix, Jesper; Hammershøi, Anders
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 42
• Pages of publication: 18438 - 18446
• a: 9.6314 ± 0.0006 Å
• b: 13.5664 ± 0.0006 Å
• c: 14.7998 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1933.79 ± 0.18 ų
• Cell temperature: 122.4 K
• Ambient diffraction temperature: 122.4 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No