Information card for entry 7107003

Structure parameters

• Common name: Orcinol:4,4-Bipyridyl
• Formula: C44 H40 N6 O4
• Calculated formula: C44 H40 N6 O4
• SMILES: c1(cc(cc(c1)O)O)C.c1cc(ccn1)c1ccncc1.n1ccc(c2ccncc2)cc1.c1(cc(cc(c1)O)O)C.c1cc(ccn1)c1ccncc1
• Title of publication: Shape and size mimicry in the design of ternary molecular solids: towards a robust strategy for crystal engineering
• Authors of publication: Srinu Tothadi; Arijit Mukherjee; Gautam R. Desiraju
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12080
• a: 8.829 ± 0.0018 Å
• b: 10.079 ± 0.002 Å
• c: 12.092 ± 0.002 Å
• α: 67.68 ± 0.03°
• β: 77.45 ± 0.03°
• γ: 69.16 ± 0.03°
• Cell volume: 926.1 ± 0.4 ų
• Cell temperature: 150 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: 0.0961
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.2191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No