Information card for entry 4510927

Structure parameters

• Common name: (Orcinol:Nicotinamide)
• Formula: C31 H32 N8 O6
• Calculated formula: C31 H32 N8 O6
• SMILES: Oc1cc(cc(O)c1)C.O=C(N)c1cnccc1.O=C(N)c1cnccc1.O=C(N)c1cnccc1.O=C(N)c1cnccc1
• 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: 8.2817 ± 0.0012 Å
• b: 10.9094 ± 0.0012 Å
• c: 16.6 ± 0.002 Å
• α: 99.961 ± 0.009°
• β: 96.163 ± 0.007°
• γ: 93.253 ± 0.005°
• Cell volume: 1464.3 ± 0.3 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: 0.1042
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No