Information card for entry 7208756

Structure parameters

• Formula: C6 H21 Ca2 O17.5 S2
• Calculated formula: C6 H21 Ca2 O17.5 S2
• SMILES: O.c1(cc(c(cc1[O-])[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Ca+2].[Ca+2].O.O.O.O.O.O.O.O.O
• Title of publication: Structure modulations in luminescent alkaline earth metal-sulfonate complexes constructed from dihydroxyl-1,5-benzenedisulfonic acid: Influences of metal cations, coordination modes and pH value
• Authors of publication: Zhu, Zhi-Biao; Wan, Wang; Deng, Zhao-Peng; Ge, Zhong-Yi; Huo, Li-Hua; Zhao, Hui; Gao, Shan
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 6675
• a: 12.88 ± 0.003 Å
• b: 17.407 ± 0.004 Å
• c: 16.87 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3782.3 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No