Information card for entry 7107010

Structure parameters

• Formula: C36 H34 N2 O4
• Calculated formula: C36 H34 N2 O4
• SMILES: c1(cccc(c1C)O)O.c1(c(cccc1O)O)C.c1(c2ccccc2)ccccc1.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: 7.737 ± 0.004 Å
• b: 19.791 ± 0.01 Å
• c: 9.508 ± 0.005 Å
• α: 90°
• β: 95.17 ± 0.007°
• γ: 90°
• Cell volume: 1450 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No