Information card for entry 7106999

Structure parameters

• Formula: C44 H40 N6 O4
• Calculated formula: C44 H40 N6 O4
• SMILES: Oc1c(c(O)ccc1)C.n1ccc(c2ccncc2)cc1.Oc1c(c(O)ccc1)C.n1ccc(c2ccncc2)cc1.c1(c2ccncc2)ccncc1
• 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: 7.476 ± 0.0015 Å
• b: 14.897 ± 0.003 Å
• c: 18.24 ± 0.004 Å
• α: 110.15 ± 0.03°
• β: 90.76 ± 0.03°
• γ: 102.6 ± 0.03°
• Cell volume: 1852.4 ± 0.8 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: 0.0822
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.189
• Weighted residual factors for all reflections included in the refinement: 0.2213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.742
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No