Information card for entry 4343105

Structure parameters

• Formula: C27.5 H12.5 Cl1.5 F3 N3
• Calculated formula: C27.5 H12.5 Cl1.5 F3 N3
• SMILES: ClC(Cl)Cl.Fc1c(c(F)c(c(F)c1C#Cc1ccncc1)C#Cc1ccncc1)C#Cc1ccncc1
• Title of publication: DOSY NMR, X-ray Structural and Ion-Mobility Mass Spectrometric Studies on Electron-Deficient and Electron-Rich M6L4 Coordination Cages.
• Authors of publication: Bonakdarzadeh, Pia; Topić, Filip; Kalenius, Elina; Bhowmik, Sandip; Sato, Sota; Groessl, Michael; Knochenmuss, Richard; Rissanen, Kari
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 6055 - 6061
• a: 13.558 ± 0.0001 Å
• b: 20.4595 ± 0.0002 Å
• c: 33.6987 ± 0.0002 Å
• α: 90°
• β: 98.9012 ± 0.0007°
• γ: 90°
• Cell volume: 9235.1 ± 0.13 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No