Information card for entry 7110985

Structure parameters

• Formula: C53 H48 Co O4 P W
• Calculated formula: C53 H48 Co O4 P W
• SMILES: [W]12345678([Co]9%10%11%12%13([P]1(c1ccccc1)c1ccccc1)([c]1([cH]%12[c]%11([cH]%10[c]91c1ccccc1)c1ccccc1)c1ccccc1)[C]6(C(C)(C)C)=[C]7%13C(C(=O)OC)=C(C=8)C(=O)OC)[cH]1[cH]5[cH]4[cH]3[cH]21
• Title of publication: Formation of carbene and cyclopentadienyl ligands from phenylacetylene via oligomerisation and CC bond scission at a mixed-metal W‒Co centre
• Authors of publication: Davies, John E.; Mays, Martin J.; Raithby, Paul R.; Sarveswaran, Koshala; Solan, Gregory A.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 14
• Pages of publication: 1313
• a: 10.402 ± 0.005 Å
• b: 21.565 ± 0.005 Å
• c: 19.623 ± 0.005 Å
• α: 90°
• β: 100.7 ± 0.02°
• γ: 90°
• Cell volume: 4325 ± 3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No