Information card for entry 7211199

Structure parameters

• Formula: C27 H28 F4 I N O
• Calculated formula: C27 H28 F4 I N O
• SMILES: c1(c(c(cc(c1F)F)F)F)I.c1cc(ccn1)/C=C/c1ccc(cc1)OCCCCCCCC
• 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: 5.4342 ± 0.0002 Å
• b: 11.9349 ± 0.0004 Å
• c: 19.0791 ± 0.0005 Å
• α: 94.229 ± 0.002°
• β: 94.338 ± 0.003°
• γ: 95.863 ± 0.003°
• Cell volume: 1223.26 ± 0.07 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: 0.0388
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No