Information card for entry 7710973

Structure parameters

• Chemical name: (1E,1'E,1''E,1'''E)-1,1',1'',1'''-(naphthalene-1,8-diylbis(pyridine-4,2,6-triyl))tetrakis(N-neopentylethan-1-imine)
• Formula: C54 H80 N6
• Calculated formula: C54 H80 N6
• SMILES: n1c(/C(=N/CC(C)(C)C)C)cc(c2c3c(c4cc(nc(c4)/C(=N/CC(C)(C)C)C)/C(=N/CC(C)(C)C)C)cccc3ccc2)cc1/C(=N/CC(C)(C)C)C.C(CC)CCC
• Title of publication: Synthesis and Reactivity of Dinuclear Copper(I) Pyridine, Diimine Complexes
• Authors of publication: Stephan, Michel; Dammannn, Wiebke; Burger, Peter
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 10.821 ± 0.0003 Å
• b: 12.6112 ± 0.0004 Å
• c: 19.3792 ± 0.0005 Å
• α: 82.496 ± 0.002°
• β: 77.379 ± 0.002°
• γ: 85.977 ± 0.002°
• Cell volume: 2556.23 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No