Information card for entry 7235876

Structure parameters

• Formula: C63 H60 Cl9 D3 N4 O8
• Calculated formula: C63 H62.998 Cl8.994 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: 13.5142 ± 0.0006 Å
• b: 14.6744 ± 0.0007 Å
• c: 17.3471 ± 0.0007 Å
• α: 95.199 ± 0.004°
• β: 94.142 ± 0.003°
• γ: 110.327 ± 0.004°
• Cell volume: 3192.8 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.15 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: 0.1888
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.2709
• Weighted residual factors for all reflections included in the refinement: 0.3386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No