Information card for entry 7010397

Structure parameters

• Formula: C16 H50 Cl6 N6 O2
• Calculated formula: C16 H50 Cl6 N6 O2
• SMILES: CC(C)(C[NH2+]CC[NH3+])C[NH2+]CC[NH2+]CC(C)(C)C[NH2+]CC[NH3+].[Cl-].[Cl-].[Cl-].O.[Cl-].[Cl-].[Cl-].O
• Title of publication: Inter- and intra-molecular pathways in polyamine synthesis from diamines †
• Authors of publication: Choi, Min-Ho; Kim, Bok Jo; Kim, Il-Chool; Kim, Seo-Hyang; Kim, Yang; Harrowfield, Jack M.; Lee, Man-Kil; Mocerino, Mauro; Rukmini, Elisabeth; Skelton, Brian W.; White, Allan H.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 5
• Pages of publication: 707
• a: 7.0501 ± 0.0008 Å
• b: 18.946 ± 0.002 Å
• c: 11.005 ± 0.0012 Å
• α: 90°
• β: 105.383 ± 0.001°
• γ: 90°
• Cell volume: 1417.3 ± 0.3 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 5
• 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: 0.029
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.037
• Goodness-of-fit parameter for all reflections: 1.427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.476
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No