Information card for entry 2002923

Structure parameters

• Common name: 1,4-phenylenediamine.2p-chlorophenol
• Chemical name: (1,4-diaminobenzene).2(4-chloro,1-hydroxybenzene)
• Formula: C18 H18 Cl2 N2 O2
• Calculated formula: C18 H18 Cl2 N2 O2
• SMILES: Oc1ccc(cc1)Cl.Oc1ccc(cc1)Cl.Nc1ccc(cc1)N
• Title of publication: Supramolecular Alcohol‒Amine Crystals and Their Hydrogen-Bond Patterns
• Authors of publication: Loehlin, J. H.; Franz, K. J.; Gist, L.; Moore, R. H.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 695 - 704
• a: 4.4878 ± 0.0007 Å
• b: 8.785 ± 0.002 Å
• c: 11.987 ± 0.001 Å
• α: 70 ± 0.01°
• β: 86.67 ± 0.01°
• γ: 82.18 ± 0.01°
• Cell volume: 439.93 ± 0.13 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: 0.0624
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections: 0.1082
• Weighted residual factors for significantly intense reflections: 0.0952
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No