Information card for entry 4510922

Structure parameters

• Common name: OrcinolHexamine
• Formula: C13 H20 N4 O2
• Calculated formula: C13 H20 N4 O2
• SMILES: N12CN3CN(C1)CN(C3)C2.Oc1cc(cc(O)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: 17.572 ± 0.003 Å
• b: 21.702 ± 0.004 Å
• c: 7.065 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2694.2 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No