Information card for entry 4503246

Structure parameters

• Formula: C64 H56 F16 I4 N10
• Calculated formula: C64 H56 F16 I4 N10
• SMILES: C(CN(CCCNc1c(F)c(F)c(I)c(F)c1F)CCCNc1c(F)c(F)c(I)c(F)c1F)CCN(CCCNc1c(F)c(F)c(I)c(F)c1F)CCCNc1c(F)c(F)c(I)c(F)c1F.c1c(ccnc1)/C=C/c1ccncc1.c1cnccc1/C=C/c1ccncc1
• Title of publication: Dendrimeric Tectons in Halogen Bonding-Based Crystal Engineering
• Authors of publication: Metrangolo, Pierangelo; Meyer, Franck; Pilati, Tullio; Proserpio, Davide M.; Resnati, Giuseppe
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 654
• a: 8.6941 ± 0.0014 Å
• b: 11.932 ± 0.0018 Å
• c: 32.228 ± 0.005 Å
• α: 90°
• β: 91.43 ± 0.03°
• γ: 90°
• Cell volume: 3342.2 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No