Information card for entry 4510920

Structure parameters

• Common name: Orcinol:Phenantrholine
• Formula: C31 H24 N4 O2
• Calculated formula: C31 H24 N4 O2
• SMILES: n1cccc2ccc3cccnc3c12.n1cccc2ccc3cccnc3c12.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: 13.783 ± 0.007 Å
• b: 13.52 ± 0.007 Å
• c: 15.981 ± 0.006 Å
• α: 90°
• β: 124.11 ± 0.03°
• γ: 90°
• Cell volume: 2466 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No