Information card for entry 4510918

Structure parameters

• Common name: Orcinol:aminodimethylpyrimidine
• Formula: C19 H26 N6 O2
• Calculated formula: C19 H26 N6 O2
• SMILES: n1c(nc(cc1C)C)N.n1c(nc(cc1C)C)N.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: 8.4494 ± 0.0009 Å
• b: 12.362 ± 0.0013 Å
• c: 19.748 ± 0.002 Å
• α: 83.323 ± 0.007°
• β: 77.689 ± 0.007°
• γ: 89.497 ± 0.006°
• Cell volume: 2001.3 ± 0.4 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: 0.1331
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No