Information card for entry 4503551

Structure parameters

• Common name: trans-1,4-cyclohexanedimethanol cis-1,3-diaminocyclohexane co-crystal
• Chemical name: trans-1,4-cyclohexanedimethanol cis-1,3-diaminocyclohexane co-crystal
• Formula: C14 H30 N2 O2
• Calculated formula: C14 H30 N2 O2
• SMILES: C(C1CCC(CO)CC1)O.N[C@@H]1C[C@H](N)CCC1
• Title of publication: Efficient Isomeric Enrichment in Cocrystals of Cyclohexanediamines and Low Molecular Weight Diols
• Authors of publication: Scott, Janet L.; Hachiken, Satoshi; Tanaka, Koichi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 2447
• a: 19.426 ± 0.0007 Å
• b: 15.4031 ± 0.0006 Å
• c: 5.173 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1547.87 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No