Information card for entry 4317659

Structure parameters

• Chemical name: (2-C5H4N)CH2N{CH2CH2N(H)Ts}2.EtOH
• Formula: C26 H36 N4 O5 S2
• Calculated formula: C26 H36 N4 O5 S2
• SMILES: n1ccccc1CN(CCNS(=O)(=O)c1ccc(cc1)C)CCNS(=O)(=O)c1ccc(cc1)C.CCO
• Title of publication: New Diamide-Diamine Ligands and their Zirconium and Hafnium Dichloride and Bis(dimethylamide) Complexes
• Authors of publication: Michael E. G. Skinner; Yahong Li; Philip Mountford
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1110 - 1119
• a: 16.918 ± 0.0005 Å
• b: 13.649 ± 0.0005 Å
• c: 25.976 ± 0.0006 Å
• α: 90°
• β: 105.271 ± 0.002°
• γ: 90°
• Cell volume: 5786.4 ± 0.3 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 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 significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0469
• Goodness-of-fit parameter for significantly intense reflections: 1.0339
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No