Information card for entry 4510926

Structure parameters

• Common name: Orcinol:Isonicotinamide
• Formula: C19 H20 N4 O4
• Calculated formula: C19 H20 N4 O4
• SMILES: Oc1cc(cc(O)c1)C.O=C(N)c1ccncc1.O=C(N)c1ccncc1
• 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: 33.63 ± 0.007 Å
• b: 7.26 ± 0.0015 Å
• c: 15.358 ± 0.003 Å
• α: 90°
• β: 95.65 ± 0.03°
• γ: 90°
• Cell volume: 3731.5 ± 1.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No