Information card for entry 7022263

Structure parameters

• Formula: C47 H58 N4 Na2 O2
• Calculated formula: C47 H58 N4 Na2 O2
• SMILES: c1cccc2cc3c(cccc3)c([O]3[Na]4([N](CC[N]4(C)C)(C)C)[O](c4c5ccccc5cc5ccccc45)[Na]43[N](CC[N]4(C)C)(C)C)c12.Cc1ccccc1
• Title of publication: Structural elucidation of homometallic anthracenolates synthesised via deprotonative metallation of anthrone.
• Authors of publication: Clegg, William; Fleming, Ben J.; García-Álvarez, Pablo; Hogg, Lorna M.; Kennedy, Alan R.; Klett, Jan; Martínez-Martínez, Antonio J; Mulvey, Robert E.; Russo, Luca; O'Hara, Charles T
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 7
• Pages of publication: 2512 - 2519
• a: 13.873 ± 0.005 Å
• b: 17.818 ± 0.01 Å
• c: 18.828 ± 0.006 Å
• α: 90°
• β: 104.96 ± 0.02°
• γ: 90°
• Cell volume: 4496 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1695
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No