Information card for entry 7231727

Structure parameters

• Formula: C12 H11 Na O5 S
• Calculated formula: C12 H11 Na O5 S
• SMILES: c1c(ccc(O)c1)S(=O)(=O)c1ccc(cc1)[O-].[Na+].O
• Title of publication: Cooperative effects of metal cations and coordination modes on luminescent s-block metal‒organic complexes constructed from V-shaped 4,4′-sulfonyldiphenol
• Authors of publication: Li, Cheng; Deng, Zhao-Peng; Huo, Li-Hua; Gao, Shan
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 46
• Pages of publication: 7513
• a: 10.415 ± 0.0006 Å
• b: 20.769 ± 0.0011 Å
• c: 6.1304 ± 0.0004 Å
• α: 90°
• β: 90.375 ± 0.006°
• γ: 90°
• Cell volume: 1326.03 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No