Information card for entry 7059866

Structure parameters

• Formula: C74 H66 B Cu N2 O2
• Calculated formula: C74 H66 B Cu N2 O2
• SMILES: C1(N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)=[Cu]B1OCC(CO1)(C)C
• Title of publication: Stability and decomposition of copper(i) boryl complexes: [(IDipp)Cu‒Bneop], [(IDipp*)Cu‒Bneop] and copper clusters
• Authors of publication: Drescher, Wiebke; Borner, Corinna; Kleeberg, Christian
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 33
• Pages of publication: 14957 - 14964
• a: 10.8381 ± 0.0001 Å
• b: 25.8186 ± 0.0002 Å
• c: 41.5657 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11631.1 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No