Information card for entry 7248679

Structure parameters

• Formula: C33.01 H42.01 Cl4 N4 O7
• Calculated formula: C33.004 H42.012 Cl4 N4 O7.002
• Title of publication: New diclofenac salts with the dense hydrogen bond donor propane-1,3-diaminium
• Authors of publication: Breckell, Jaxon; Conte, Luke; Potts, Michael; Sawant, Pradnya; Butcher, R. J.; Vernekar, Beena K.; Richardson, Christopher
• Journal of publication: CrystEngComm
• Year of publication: 2024
• a: 9.4529 ± 0.0004 Å
• b: 10.1381 ± 0.0002 Å
• c: 19.0267 ± 0.0006 Å
• α: 84.791 ± 0.002°
• β: 89.345 ± 0.003°
• γ: 88.234 ± 0.002°
• Cell volume: 1814.95 ± 0.1 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 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: 0.1
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No