Information card for entry 7235879

Structure parameters

• Formula: C70 H60 Cl3 D F6 I3 N4 O8
• Calculated formula: C70 H61 Cl3 F6 I3 N4 O8
• Title of publication: Solid state halogen bonded networks vs. dynamic assemblies in solution: explaining N⋯X interactions of multivalent building blocks
• Authors of publication: Tero, Tiia-Riikka; Salorinne, Kirsi; Malola, Sami; Häkkinen, Hannu; Nissinen, Maija
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 43
• Pages of publication: 8231
• a: 13.0454 ± 0.0003 Å
• b: 13.7948 ± 0.0005 Å
• c: 20.6219 ± 0.0007 Å
• α: 88.043 ± 0.003°
• β: 82.996 ± 0.002°
• γ: 84.693 ± 0.002°
• Cell volume: 3666.6 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.15 ± 0.02 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No