Information card for entry 2220103

Structure parameters

• Chemical name: Nitrato[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(1<i>H</i>-benzimidazol- 1-ylmethyl)ethane-1,2-diamine]calcium(II) nitrate methanol trisolvate
• Formula: C37 H44 Ca N12 O9
• Calculated formula: C37 H44 Ca N12 O9
• Title of publication: Nitrato[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(1<i>H</i>-benzimidazol-2-ylmethyl)ethane-1,2-diamine]calcium(II) nitrate methanol trisolvate
• Authors of publication: Huang, Bei; Pei, Yamei; Wang, Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1621
• a: 9.5945 ± 0.0004 Å
• b: 25.3531 ± 0.0011 Å
• c: 17.8402 ± 0.0007 Å
• α: 90°
• β: 105.599 ± 0.001°
• γ: 90°
• Cell volume: 4179.8 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1041
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes