Information card for entry 1512612

Structure parameters

• Formula: C13 H31 N5 O2
• Calculated formula: C13 H31 N5 O2
• SMILES: N1(CCCNCCNCCCNCC1)CCC#N.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: 9.0173 ± 0.0005 Å
• b: 8.9427 ± 0.0005 Å
• c: 21.7369 ± 0.0013 Å
• α: 90°
• β: 103.233 ± 0.004°
• γ: 90°
• Cell volume: 1706.3 ± 0.17 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• 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: 0.1216
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No