Information card for entry 2241171

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[triaquasodium(I)]-di-μ-aqua-[triaquasodium(I)]-μ-aqua] 3-chlorobenzoate 4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoate]
• Formula: C19 H32 Cl2 N2 Na2 O16 S
• Calculated formula: C19 H32 Cl2 N2 Na2 O16 S
• SMILES: Clc1c(S(=O)(=O)N)cc(c(NCc2occc2)c1)C(=O)[O-].Clc1cc(ccc1)C(=O)[O-].[Na+].[Na+].O.O.O.O.O.O.O.O.O
• Title of publication: A co-crystal of nonahydrated disodium(II) with mixed anions from <i>m</i>-chlorobenzoic acid and furosemide
• Authors of publication: London, Bianca King; Claville, Michelle O. Fletcher; Babu, Sainath; Fronczek, Frank R.; Uppu, Rao M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 1266 - 1269
• a: 7.908 ± 0.002 Å
• b: 10.224 ± 0.003 Å
• c: 19.631 ± 0.004 Å
• α: 85.46 ± 0.02°
• β: 81.8 ± 0.02°
• γ: 74.96 ± 0.02°
• Cell volume: 1515.7 ± 0.7 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes