Information card for entry 4087261

Structure parameters

• Formula: C59 H92 Co N2 Ni O S
• Calculated formula: C59 H92 Co N2 Ni O S
• SMILES: C([c]12[c]3([c]4(C)[c]5([c]1(C)[Co]16782345[c]2([c]8([c]7([c]6([c]12C)C)C)C)C)C)C)S[Ni]1N(c2c(C(C)C)cccc2C(C)C)C(=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C(C)(C)C)C(C)(C)C.CCOCC
• Title of publication: Trapping of an NiII Sulfide by a CoI Fulvene Complex
• Authors of publication: Hartmann, Nathaniel J.; Wu, Guang; Hayton, Trevor W.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 9
• Pages of publication: 1765
• a: 12.2784 ± 0.0008 Å
• b: 25.957 ± 0.002 Å
• c: 17.8363 ± 0.0012 Å
• α: 90°
• β: 102.645 ± 0.005°
• γ: 90°
• Cell volume: 5546.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.2038
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No