Information card for entry 7235875

Structure parameters

• Formula: C65 H67 Cl3 N6 O8
• Calculated formula: C65 H67 Cl3 N6 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: 13.464 ± 0.0006 Å
• b: 13.6873 ± 0.0006 Å
• c: 17.0771 ± 0.0006 Å
• α: 107.657 ± 0.004°
• β: 95.015 ± 0.003°
• γ: 95.481 ± 0.003°
• Cell volume: 2962.5 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.2113
• Weighted residual factors for all reflections included in the refinement: 0.2483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No