Information card for entry 7241524

Structure parameters

• Common name: Clofaziminium 1+ diclofenac 1- diclofenac acetonitrile solvated cocrystal of salt
• Chemical name: 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino]- 2,10-dihydrophenazin-2-ylidene]propan-2-aminium bis(acetonitrile) 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate
• Formula: C59 H50 Cl6 N8 O4
• Calculated formula: C59 H50 Cl6 N8 O4
• 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: 15.0694 ± 0.0011 Å
• b: 15.2735 ± 0.001 Å
• c: 15.5991 ± 0.0013 Å
• α: 74.882 ± 0.007°
• β: 61.685 ± 0.008°
• γ: 64.227 ± 0.007°
• Cell volume: 2839.6 ± 0.4 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: 0.0629
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No