Information card for entry 1512613

Structure parameters

• Formula: C16 H29 Cl2 N5 O8 Zn
• Calculated formula: C16 H29 Cl2 N5 O8 Zn
• SMILES: [Zn]1234[N]5(CCC[NH]1CC[NH]2CCC[NH]3CC5)Cc1[n]4cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Investigation of metal cyclam complexes as potential catalysts for the production of dimethyl carbonate
• Authors of publication: Constantine A. Stewart; Diane A. Dickie; Richard A. Kemp
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 392
• Pages of publication: 268 - 276
• a: 10.2173 ± 0.0004 Å
• b: 15.8808 ± 0.0007 Å
• c: 14.6819 ± 0.0006 Å
• α: 90°
• β: 97.263 ± 0.002°
• γ: 90°
• Cell volume: 2363.15 ± 0.17 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 6
• 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: 0.0943
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No