Information card for entry 7009017

Structure parameters

• Formula: C29.5 H29.5 Cl Mn N5.5
• Calculated formula: C30 H27 Cl Mn N5
• SMILES: [Mn]123(Cl)N4C(=CC(=[N]1c1ccccc1N2C(=CC(=[N]3c1ccccc41)C)C)C)C.n1ccccc1.c1ccccc1
• Title of publication: The reactivity of dibenzotetramethyltetraaza[14]annulene-Mn(II): functionalisation of manganese in a macrocyclic environment
• Authors of publication: Franceschi, Federico; Hesschenbrouck, Joëlle; Solari, Euro; Floriani, Carlo; Re, Nazzareno; Rizzoli, Corrado; Chiesi-Villa, Angiola
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 4
• Pages of publication: 593
• a: 12.828 ± 0.003 Å
• b: 13.487 ± 0.003 Å
• c: 9.04 ± 0.002 Å
• α: 92.49 ± 0.02°
• β: 105.25 ± 0.02°
• γ: 61.77 ± 0.02°
• Cell volume: 1323.4 ± 0.6 ų
• Cell temperature: 25 K
• Ambient diffraction temperature: 298 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: 0.1547
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections: 0.2521
• Weighted residual factors for significantly intense reflections: 0.1744
• Goodness-of-fit parameter for all reflections: 1.022
• Goodness-of-fit parameter for significantly intense reflections: 1.158
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No