Information card for entry 7117830

Structure parameters

• Formula: C54 H72 Cl3 I6 N12
• Calculated formula: C54 H72 Cl3 I6 N12
• SMILES: c1(c(c(c(C)c(c1C)Cn1c(I)[n+](cc1)CC)Cn1cc[n+](c1I)CC)C)C[n+]1ccn(c1I)CC.[Cl-].[Cl-].c1(c(c(c(C)c(c1C)Cn1c(I)[n+](cc1)CC)Cn1cc[n+](c1I)CC)C)C[n+]1ccn(c1I)CC.[Cl-]
• Title of publication: Halogen bonding assisted selective removal of bromide
• Authors of publication: Sourav Chakraborty; Ranjan Dutta; Pradyut Ghosh
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14793
• a: 29.993 ± 0.003 Å
• b: 12.6135 ± 0.0012 Å
• c: 21.963 ± 0.002 Å
• α: 90°
• β: 109.059 ± 0.002°
• γ: 90°
• Cell volume: 7853.5 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.592
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No