Information card for entry 2006302

Structure parameters

• Chemical name: Heptaaquacalcium 1,2-Benzenedisulfonimide
• Formula: C12 H22 Ca N2 O15 S4
• Calculated formula: C12 H22 Ca N2 O15 S4
• SMILES: S1(=O)(=O)[N-]S(=O)(=O)c2c1cccc2.S1(=O)(=O)[N-]S(=O)(=O)c2c1cccc2.[Ca+2].O.O.O.O.O.O.O
• Title of publication: Polysulfonylamines. LXXXIII. Heptaaquacalcium 1,2-Benzenedisulfonimide
• Authors of publication: Moers, Oliver; Blaschette, Armand; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 845 - 848
• a: 7.52 ± 0.003 Å
• b: 12.03 ± 0.003 Å
• c: 13.789 ± 0.005 Å
• α: 73.25 ± 0.03°
• β: 89.47 ± 0.02°
• γ: 89.82 ± 0.02°
• Cell volume: 1194.5 ± 0.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections: 0.1068
• Weighted residual factors for significantly intense reflections: 0.0928
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No