Information card for entry 8102746

Structure parameters

• Common name: 1-{3-(11,19-dimethyl-3,7,15,-triazatricyclo-[15.3.1.115,13] tetracosa-1(21),-9(22),10,12,17,20-hexaene- 21,22-diol) propyl }-11,19-dimethyl -3,7,15,-triazatricyclo-[15.3.1.115,13] tetracosa-1(21),-9(22),10,12,17,20-hexaene -21,22-diol dinickel(II) oxalate hydrate
• Chemical name: 1-{3-(11,19-dimethyl-3,7,15,-triazatricyclo-[15.3.1.115,13] tetracosa-1(21),-9(22),10,12,17,20-hexaene- 21,22-diol) propyl }-11,19-dimethyl -3,7,15,-triazatricyclo-[15.3.1.115,13] tetracosa-1(21),-9(22),10,12,17,20-hexaene -21,22-diol dinickel(II) oxalate hydrate
• Formula: C47 H69 N6 Ni2 O13
• Calculated formula: C47 H69 N6 Ni2 O13
• Title of publication: Crystal structure of 1-{3-(11,19-dimethyl-3,7,15-triazatricyclo[15.3.1.115,13]-tetracosa-1(21),9(22),10,12,17,20-hexaene-21,22-diol)propyl}-11,19-dimethyl-3,7,15-triazatricyclo[15.3.1.115,13]-tetracosa-1(21),9(22),10,12,17,20-hexaene-21,22-dioldinickel(II) oxalate pentahydrate, Ni2(C45H62N6O4)(C2O4) · 5H2O
• Authors of publication: Huan-Huan Chen; Jin Yang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 603
• a: 16 ± 0.005 Å
• b: 12 ± 0.005 Å
• c: 24 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4608 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No