Information card for entry 4510928

Structure parameters

• Common name: Orcinol:Quinoxaline2:1
• Formula: C22 H22 N2 O4
• Calculated formula: C22 H22 N2 O4
• SMILES: Oc1cc(O)cc(c1)C.Oc1cc(O)cc(c1)C.n1ccnc2ccccc12
• 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: 8.29 ± 0.0017 Å
• b: 9.99 ± 0.002 Å
• c: 12.69 ± 0.003 Å
• α: 104.66 ± 0.03°
• β: 103.82 ± 0.03°
• γ: 96.33 ± 0.03°
• Cell volume: 970.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 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: 0.1798
• Residual factor for significantly intense reflections: 0.1056
• Weighted residual factors for significantly intense reflections: 0.2542
• Weighted residual factors for all reflections included in the refinement: 0.338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No