Information card for entry 2008062

Structure parameters

• Chemical name: 2,5,8,11,14-pentaoxapentadecanecalcium(II) (2,4,6-trinitrophenolate)
• Formula: C22 H26 Ca N6 O19
• Calculated formula: C22 H26 Ca N6 O19
• SMILES: [Ca+2].[O-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.[O-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.O(C)CCOCCOCCOCCOC
• Title of publication: (2,5,8,11,14-Pentaoxapentadecane-κ^5^<i>O</i>)bis(2,4,6-trinitrophenolato-<i>O</i>^1^,<i>O</i>^2^)calcium(II)
• Authors of publication: Poonia, Narinder Singh; Hundal,Geeta; Obrai, Sangeeta; Hundal, Maninder Singh
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 26 - 28
• a: 8.736 ± 0.002 Å
• b: 9.655 ± 0.002 Å
• c: 18.773 ± 0.004 Å
• α: 99.79 ± 0.03°
• β: 95.9 ± 0.03°
• γ: 102.93 ± 0.03°
• Cell volume: 1504.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections: 0.187
• Weighted residual factors for significantly intense reflections: 0.152
• Goodness-of-fit parameter for all reflections: 1.047
• Goodness-of-fit parameter for significantly intense reflections: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No