Information card for entry 1542851

Structure parameters

• Formula: C12 H9 Cl3 I N O
• Calculated formula: C12 H9 Cl3 I N O
• SMILES: c1(cc(c(c(c1)Cl)Cl)Cl)O.c1(ccc(cc1)I)N
• Title of publication: Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals
• Authors of publication: Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 4
• Pages of publication: 228 - 239
• a: 7.083 ± 0.003 Å
• b: 9.354 ± 0.004 Å
• c: 11.456 ± 0.005 Å
• α: 84.118 ± 0.007°
• β: 79.555 ± 0.007°
• γ: 76.553 ± 0.007°
• Cell volume: 724.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No