Information card for entry 7015943

Structure parameters

• Formula: C24 H55 B2 Cu3 F4 N3 O18
• Calculated formula: C24 H51 B2 Cu3 F4 N3 O18
• SMILES: [B](F)(F)(F)[F-].[B]12([O]3CC[N]45C6(C[OH][Cu]735([O](CC4)[Cu]3458[N](C(C[OH]3)(CO)C[OH]8)(CC[O]4[Cu]3489[N](C(C[OH]3)(CO)C[OH]9)(CC[O]74)CC[O]28)CC[O]15)[OH]C6)CO)[O-].O.O
• Title of publication: New diamondoid-like [Cu(3)B(μ-O)(6)] core self-assembled from Bis-Tris biobuffer for mild hydrocarboxylation of alkanes to carboxylic acids.
• Authors of publication: Kirillov, Alexander M.; Karabach, Yauhen Y.; Kirillova, Marina V.; Haukka, Matti; Pombeiro, Armando J. L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 24
• Pages of publication: 6378 - 6381
• a: 14.927 ± 0.005 Å
• b: 14.927 ± 0.005 Å
• c: 14.927 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3326 ± 1.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No