Information card for entry 7229096

Structure parameters

• Formula: C5 H9 N2 Na O4 S
• Calculated formula: C5 H9 N2 Na O4 S
• SMILES: Cc1c(c(C)[nH]n1)S(=O)(=O)[O-].[Na+].O
• Title of publication: A Phosphorescent Copper(I) Coordination Polymer with Sodium 3,5-dimethyl-4-sulfonate Pyrazolate
• Authors of publication: ARDIZZOIA, G.ATTILIO; Brenna, Stefano; Civati, Francesco; Colombo, Valentina; Sironi, Angelo
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 15.883 ± 0.007 Å
• b: 5.585 ± 0.004 Å
• c: 10.779 ± 0.01 Å
• α: 90°
• β: 108.17 ± 0.01°
• γ: 90°
• Cell volume: 908.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0785
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No