Information card for entry 7241519

Structure parameters

• Chemical name: N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino]-2,10- dihydrophenazin-2-ylidene] propan-2-aminium acetonitrile 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate dihydrate
• Formula: C43 H40 Cl4 N6 O4
• Calculated formula: C43 H40 Cl4 N6 O4
• SMILES: Clc1ccc(Nc2c(NC(C)C)cc3[n+](c4c(nc3c2)cccc4)c2ccc(Cl)cc2)cc1.Clc1c(Nc2c(cccc2)CC(=O)[O-])c(Cl)ccc1.O.O.N#CC
• 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: 11.6515 ± 0.0003 Å
• b: 11.7149 ± 0.0003 Å
• c: 16.0793 ± 0.0004 Å
• α: 103.558 ± 0.002°
• β: 90.461 ± 0.002°
• γ: 105.25 ± 0.002°
• Cell volume: 2052.78 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No