Information card for entry 7223358

Structure parameters

• Formula: C25 H21 F3 I3 N3 O2
• Calculated formula: C25 H21 F3 I3 N3 O2
• SMILES: c1(c(c(c(c(c1F)I)F)I)F)I.c1cc(ccn1)c1nnc(c2ccc(cc2)OCCCCCC)o1
• 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: 9.0898 ± 0.0005 Å
• b: 12.7927 ± 0.0008 Å
• c: 13.8531 ± 0.0007 Å
• α: 114.273 ± 0.006°
• β: 98.513 ± 0.005°
• γ: 100.445 ± 0.005°
• Cell volume: 1398.93 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.224
• Weighted residual factors for all reflections included in the refinement: 0.2568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No