Information card for entry 7248675

Structure parameters

• Formula: C31 H38 Cl4 N4 O7
• Calculated formula: C31 H38 Cl4 N4 O7
• SMILES: Clc1c(Nc2ccccc2CC(=O)[O-])c(Cl)ccc1.Clc1c(Nc2ccccc2CC(=O)[O-])c(Cl)ccc1.O.O.O.[NH3+]CCC[NH3+]
• Title of publication: New diclofenac salts with the dense hydrogen bond donor propane-1,3-diaminium
• Authors of publication: Breckell, Jaxon R.; Conte, Luke; Potts, Michael W.; Sawant, Pradnya S.; Butcher, Raymond J.; Vernekar, Beena K.; Richardson, Christopher
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 24
• Pages of publication: 3206 - 3216
• a: 9.4328 ± 0.0002 Å
• b: 9.8482 ± 0.0003 Å
• c: 18.3159 ± 0.0007 Å
• α: 90.907 ± 0.003°
• β: 94.232 ± 0.002°
• γ: 90.018 ± 0.002°
• Cell volume: 1696.62 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0807
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No