Information card for entry 7009018

Structure parameters

• Formula: C54 H62 B Mn N4 O4
• Calculated formula: C54 H62 B Mn N4 O4
• SMILES: [Mn]123([n]4c(cc([n]3c3c([n]2c(cc([n]1c1c4cccc1)C)C)cccc3)C)C)[O](C)CCOC.O(C)CCOC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)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: 12.26 ± 0.002 Å
• b: 16.785 ± 0.002 Å
• c: 11.637 ± 0.001 Å
• α: 99.11 ± 0.02°
• β: 91.6 ± 0.02°
• γ: 81.55 ± 0.02°
• Cell volume: 2338.8 ± 0.5 ų
• Cell temperature: 25 K
• Ambient diffraction temperature: 143 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: 0.1391
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections: 0.3055
• Weighted residual factors for significantly intense reflections: 0.2019
• Goodness-of-fit parameter for all reflections: 1.085
• Goodness-of-fit parameter for significantly intense reflections: 1.175
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No