Information card for entry 7248677

Structure parameters

• Formula: C34 H40 Cl4 N4 O5
• Calculated formula: C34 H40 Cl4 N4 O5
• 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: 9.488 ± 0.0003 Å
• b: 9.7666 ± 0.0003 Å
• c: 18.9486 ± 0.0007 Å
• α: 88.206 ± 0.003°
• β: 78.488 ± 0.003°
• γ: 88.798 ± 0.003°
• Cell volume: 1719.52 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0916
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2267
• Weighted residual factors for all reflections included in the refinement: 0.2583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No