Information card for entry 1512615

Structure parameters

• Formula: C14 H29 Cl2 N5 O9 Zn
• Calculated formula: C14 H29 Cl2 N5 O9 Zn
• SMILES: [Zn]1234[N]5(CCC[NH]1CC[NH]2CCC[NH]3CC5)CCC(=[NH]4)OC.[O-]Cl(=O)(=O)=O.[O-]Cl(=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: 10.0465 ± 0.0003 Å
• b: 14.0838 ± 0.0004 Å
• c: 16.2733 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2302.56 ± 0.12 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 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: 0.0497
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No