Information card for entry 7202832

Structure parameters

• Formula: C20 H14 F4 I2 N2 O4
• Calculated formula: C20 H14 F4 I2 N2 O4
• SMILES: c1(ccncc1)C(=O)OC.c1(c(F)c(c(c(c1F)F)I)F)I.c1(ccncc1)C(=O)OC
• Title of publication: Solution stoichiometry determines crystal stoichiometry in halogen-bonded supramolecular complexes
• Authors of publication: Russo, Luca; Biella, Serena; Lahtinen, Manu; Liantonio, Rosalba; Metrangolo, Pierangelo; Resnati, Giuseppe; Rissanen, Kari
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 341
• a: 4.1581 ± 0.0004 Å
• b: 10.7974 ± 0.0008 Å
• c: 12.7958 ± 0.0019 Å
• α: 91.102 ± 0.011°
• β: 97.913 ± 0.012°
• γ: 90.912 ± 0.008°
• Cell volume: 568.81 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.022
• Residual factor for significantly intense reflections: 0.0163
• Weighted residual factors for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections included in the refinement: 0.0404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No