Information card for entry 4510908

Structure parameters

• Common name: Orcinol: N,N-dimethyl,4-aminopyridine
• Formula: C21 H28 N4 O2
• Calculated formula: C21 H28 N4 O2
• SMILES: n1ccc(N(C)C)cc1.n1ccc(N(C)C)cc1.Oc1cc(O)cc(c1)C
• Title of publication: Polymorphs, Pseudopolymorphs, and Co-Crystals of Orcinol: Exploring the Structural Landscape with High Throughput Crystallography
• Authors of publication: Mukherjee, Arijit; Grobelny, Pawel; Thakur, Tejender S.; Desiraju, Gautam R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 2637
• a: 7.8586 ± 0.0019 Å
• b: 8.1455 ± 0.0019 Å
• c: 16.239 ± 0.004 Å
• α: 83.929 ± 0.006°
• β: 81.521 ± 0.006°
• γ: 86.524 ± 0.006°
• Cell volume: 1021.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1706
• Residual factor for significantly intense reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.2962
• Weighted residual factors for all reflections included in the refinement: 0.3372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No