Information card for entry 2103691

Structure parameters

• Common name: Ca(1,5NDS).2H2O
• Chemical name: calcium 1,5-naphthalenedisulfonate dihydrate
• Formula: C10 H10 Ca O8 S2
• Calculated formula: C10 H10 Ca O8 S2
• SMILES: [Ca]([OH2])[OH2].[O-]S(=O)(=O)c1cccc2c1cccc2S(=O)(=O)[O-]
• Title of publication: Solid-state structures of group 1 and group 2 metal 1,5-naphthalenedisulfonates: systematic investigation of lamellar three-dimensional networks constructed by metal arenedisulfonate
• Authors of publication: Cai, Jiwen; Chen, Cai-Hong; Liao, Cheng-Zhu; Feng, Xiao-Long; Chen, Xiao-Ming
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 520 - 530
• a: 7.8971 ± 0.0008 Å
• b: 8.175 ± 0.0008 Å
• c: 11.2358 ± 0.0011 Å
• α: 73.945 ± 0.002°
• β: 83.063 ± 0.002°
• γ: 83.435 ± 0.002°
• Cell volume: 689.48 ± 0.12 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: 0.0376
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes