Information card for entry 7031669

Structure parameters

• Formula: C44 H39 Br2 Cl2 Cu N3 P2
• Calculated formula: C43 H37 Br2 Cu N3 P2
• SMILES: Br[Cu]12[N](=P(c3ccccc3)(c3ccccc3)c3ccccc3)Cc3[n]2c(ccc3)C[N]1=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• Title of publication: Versatile coordination chemistry of a bis(methyliminophosphoranyl)pyridine ligand on copper centres.
• Authors of publication: Cheisson, Thibault; Auffrant, Audrey
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 35
• Pages of publication: 13399 - 13409
• a: 11.03 ± 0.001 Å
• b: 26.032 ± 0.001 Å
• c: 18.0004 ± 0.001 Å
• α: 90°
• β: 121.879 ± 0.003°
• γ: 90°
• Cell volume: 4388.9 ± 0.5 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0719
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No