Information card for entry 4338100

Structure parameters

• Formula: C32 H45 Cl3 Cu3 N9 O
• Calculated formula: C32 H45 Cl3 Cu3 N9 O
• SMILES: Cc1cc(C)n2Cc3c4Cn5c(cc(C)[n]5[Cu]([n]12)[Cl][Cu]1[n]2c(C)cc(C)n2Cc(c4Cn2c(cc(C)[n]12)C)[nH]3)C.C1CCOC1.Cl[Cu][Cl-]
• Title of publication: Single-Step Substitution of all the α, β-Positions in Pyrrole: Choice of Binuclear versus Multinuclear Complex of the Novel Polydentate Ligand.
• Authors of publication: Ghorai, Debasish; Mani, Ganesan
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 4117 - 4129
• a: 17.8756 ± 0.0011 Å
• b: 17.0372 ± 0.0011 Å
• c: 12.9493 ± 0.0008 Å
• α: 90°
• β: 102.187 ± 0.002°
• γ: 90°
• Cell volume: 3854.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.095
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No