Information card for entry 7041781

Structure parameters

• Formula: C53 H77 Cu2 N5 O
• Calculated formula: C53 H77 Cu2 N5 O
• SMILES: [Cu]12(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1nc(ccc1)N1[Cu]3([N](=C(C=C1C)C)c1c(cccc1C(C)C)C(C)C)[CH]1=[CH]3CCC1)[CH]1=[CH]2CCC1.O(CC)CC
• Title of publication: Binuclear β-diketiminate complexes of copper(i).
• Authors of publication: Phanopoulos, Andreas; Leung, Alice H. M.; Yow, Shuhui; Palomas, David; White, Andrew J. P.; Hellgardt, Klaus; Horton, Andrew; Crimmin, Mark R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 7
• Pages of publication: 2081 - 2090
• a: 13.1519 ± 0.0006 Å
• b: 13.7723 ± 0.0006 Å
• c: 14.9883 ± 0.0006 Å
• α: 69.349 ± 0.004°
• β: 89.209 ± 0.003°
• γ: 84.603 ± 0.004°
• Cell volume: 2528.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0553
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No