Information card for entry 7107000

Structure parameters

• Formula: C46 H42 N4 O4
• Calculated formula: C46 H42 N4 O4
• SMILES: c1(c(c(ccc1)O)C)O.c1(ccncc1)c1ccncc1.n1ccc(cc1)c1ccncc1.c1ccccc1c1ccccc1.c1(c(c(ccc1)O)C)O
• 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: 26.38 ± 0.005 Å
• b: 7.532 ± 0.0015 Å
• c: 19.03 ± 0.004 Å
• α: 90°
• β: 101.93 ± 0.03°
• γ: 90°
• Cell volume: 3699.5 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1258
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.221
• Weighted residual factors for all reflections included in the refinement: 0.2559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No