Information card for entry 7223353

Structure parameters

• Formula: C50 H54 F3 I3 N6 O2 S2
• Calculated formula: C50 H54 F3 I3 N6 O2 S2
• SMILES: c1(c(c(c(c(c1F)I)F)I)F)I.c1cc(ccn1)c1nnc(c2ccc(cc2)OCCCCCCCCC)s1.c1cc(ccn1)c1nnc(c2ccc(cc2)OCCCCCCCCC)s1
• Title of publication: Extending the halogen-bonded supramolecular synthon concept to 1,3,4-oxadiazole derivatives
• Authors of publication: Hidalgo, Paulina I.; Leal, Sergio; Jiménez, Claudio A.; Vöhringer-Martinez, Esteban; Herrera, Bárbara; Pasán, Jorge; Ruiz-Pérez, Catalina; Bruce, Duncan W.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 1
• Pages of publication: 42
• a: 27.3644 ± 0.0003 Å
• b: 13.4467 ± 0.0001 Å
• c: 28.0955 ± 0.0003 Å
• α: 90°
• β: 94.042 ± 0.001°
• γ: 90°
• Cell volume: 10312.3 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No