Information card for entry 1512611

Structure parameters

• Formula: C16 H29 N5
• Calculated formula: C16 H29 N5
• SMILES: N1(CCCNCCNCCCNCC1)Cc1ncccc1
• 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: 8.3721 ± 0.0009 Å
• b: 8.5895 ± 0.001 Å
• c: 12.9308 ± 0.0013 Å
• α: 100.684 ± 0.007°
• β: 92.958 ± 0.007°
• γ: 113.635 ± 0.006°
• Cell volume: 828.88 ± 0.16 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1089
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.2311
• Weighted residual factors for all reflections included in the refinement: 0.2542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No