Information card for entry 7241523

Structure parameters

• Common name: Clofaziminium 1+ diclofenac 1- diclofenac ethylacetate solvate
• Chemical name: 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid N- [10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino]- 2,10-dihydrophenazin-2-ylidene]propan-2-aminium ethyl acetate 2-{2-[(2,6-dichlorophenyl)amino]phenyl} acetate
• Formula: C59 H52 Cl6 N6 O6
• Calculated formula: C59 H52 Cl6 N6 O6
• SMILES: Clc1c(Nc2c(CC(=O)O)cccc2)c(Cl)ccc1.Clc1c(Nc2c(CC(=O)[O-])cccc2)c(Cl)ccc1.Clc1ccc([n+]2c3c(nc4ccccc24)cc(Nc2ccc(Cl)cc2)c(NC(C)C)c3)cc1.CCOC(=O)C
• Title of publication: Taking advantage of solvate formation to modulate drug‒drug ratio in clofaziminium diclofenac salts
• Authors of publication: Bodart, Laurie; Prinzo, Maria; Derlet, Amélie; Tumanov, Nikolay; Wouters, Johan
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 1
• Pages of publication: 185 - 201
• a: 15.0569 ± 0.0004 Å
• b: 15.3773 ± 0.0004 Å
• c: 15.4247 ± 0.0004 Å
• α: 76.043 ± 0.002°
• β: 61.975 ± 0.003°
• γ: 63.541 ± 0.003°
• Cell volume: 2820.07 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No