Information card for entry 4329444

Structure parameters

• Chemical name: 2-({pentacyclo[6.6.6.0^2,7^.0^9,14^.0^15,20^]icosa-2,4,6,9,11, 13,15(20),16,18-nonaen1-ylsulfanyl}copperylidene)-1,3-bis(2,4,6- trimethylphenyl))-2,3-dihydro-1H-imidazole
• Formula: C41 H37 Cu N2 S
• Calculated formula: C41 H37 Cu N2 S
• SMILES: [Cu](SC12c3ccccc3C(c3ccccc13)c1c2cccc1)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Synthesis and Structures of Cuprous Triptycylthiolate Complexes
• Authors of publication: Skylar J. Ferrara; Joel T. Mague; James P. Donahue
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6567 - 6576
• a: 8.3547 ± 0.0015 Å
• b: 9.899 ± 0.0017 Å
• c: 20.568 ± 0.004 Å
• α: 78.984 ± 0.002°
• β: 80.382 ± 0.002°
• γ: 80.95 ± 0.002°
• Cell volume: 1632.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No