Information card for entry 4107551

Structure parameters

• Common name: {(PNP-2)Cu}2
• Formula: C80 H136 Cu2 N2 O2 P4
• Calculated formula: C80 H136 Cu2 N2 O2 P4
• SMILES: [Cu]1234[Cu]56([N]1(c1c([P]3(CC(C)C)CC(C)C)cc(cc1)C(C)(C)C)c1c([P]5(CC(C)C)CC(C)C)cc(cc1)C(C)(C)C)[N]2(c1c([P]6(CC(C)C)CC(C)C)cc(cc1)C(C)(C)C)c1c([P]4(CC(C)C)CC(C)C)cc(cc1)C(C)(C)C.O1CCCC1.O1CCCC1
• Title of publication: Probing the Electronic Structures of [Cu2(μ-XR2)]n+ Diamond Cores as a Function of the Bridging X Atom (X = N or P) and Charge (n= 0, 1, 2)
• Authors of publication: Seth B. Harkins; Neal P. Mankad; Alexander J. M. Miller; Robert K. Szilagyi; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 3478 - 3485
• a: 23.078 ± 0.002 Å
• b: 18.2536 ± 0.0018 Å
• c: 19.151 ± 0.002 Å
• α: 90°
• β: 94.816 ± 0.002°
• γ: 90°
• Cell volume: 8039 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1644
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No