Information card for entry 7052315

Structure parameters

• Common name: dimethyl-(4-(2-(2,3,5,6-tetrafluoro-4-iodo-phenyl)-vinyl)- phenyl)-amine
• Formula: C16 H12 F4 I N
• Calculated formula: C16 H12 F4 I N
• SMILES: Ic1c(c(c(C=Cc2ccc(cc2)N(C)C)c(c1F)F)F)F
• Title of publication: Solid state synthesis under supramolecular control of a 2D heterotetratopic self-complementary tecton tailored to halogen bonding
• Authors of publication: Marras, Giovanni; Metrangolo, Pierangelo; Meyer, Franck; Pilati, Tullio; Resnati, Giuseppe; Vij, Ashwani
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 1397
• a: 10.174 ± 0.002 Å
• b: 11.671 ± 0.002 Å
• c: 13.043 ± 0.004 Å
• α: 90°
• β: 103.26 ± 0.03°
• γ: 90°
• Cell volume: 1507.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No