Information card for entry 4316024

Structure parameters

• Formula: C63 H51 Cl Cu N3 P4
• Calculated formula: C63 H51 Cl Cu N3 P4
• SMILES: [Cu]12(Cl)[P](n3c([P]2(c2n([P]1(c1ccccc1)c1ccccc1)c1c(c2C)cccc1)c1n(P(c2ccccc2)c2ccccc2)c2c(c1C)cccc2)c(c1ccccc31)C)(c1ccccc1)c1ccccc1
• Title of publication: Versatile New C3-Symmetric Tripodal Tetraphosphine Ligands; Structural Flexibility to Stabilize CuI and RhI Species and Tune Their Reactivity
• Authors of publication: Jeroen Wassenaar; Maxime A. Siegler; Anthony L. Spek; Bas de Bruin; Joost N. H. Reek; Jarl Ivar van der Vlugt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 6495 - 6508
• a: 23.33633 ± 0.00006 Å
• b: 15.28041 ± 0.00009 Å
• c: 14.70443 ± 0.00007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5243.43 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No