Information card for entry 7211200

Structure parameters

• Formula: C29 H32 F4 I N O
• Calculated formula: C29 H32 F4 I N O
• SMILES: c1(c(c(cc(c1F)F)F)F)I.c1cc(ccn1)/C=C/c1ccc(cc1)OCCCCCCCCCC
• Title of publication: 1 : 1 and 2 : 1 co-crystals of alkoxystilbazoles with tetrafluoroiodobenzenes: halogen bonding, a rare Carene‒H⋯N hydrogen bond and unsymmetric iodine⋯pyridine interactions
• Authors of publication: Präsang, Carsten; McAllister, Linda J.; Whitwood, Adrian C.; Bruce, Duncan W.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 44
• Pages of publication: 8947
• a: 5.4791 ± 0.00012 Å
• b: 13.3643 ± 0.0002 Å
• c: 18.9794 ± 0.0003 Å
• α: 107.316 ± 0.0015°
• β: 94.6772 ± 0.0017°
• γ: 92.7169 ± 0.0016°
• Cell volume: 1318.59 ± 0.04 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 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: 0.0297
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No