Information card for entry 7010504

Structure parameters

• Formula: C61 H64 B2 Cl2 F8 Mo N4
• Calculated formula: C61 H64 B2 Cl2 F8 Mo N4
• SMILES: [Mo]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)=C(C(=C5c1ccccc1)c1ccccc1)Nc1c(cccc1C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Molybdenum-based alkyne‒isocyanide coupling reactions: synthesis of a reactive diiminometallacyclopentene complex
• Authors of publication: Adams, Christopher J.; Anderson, Kirsty M.; Bartlett, Ian M.; Connelly, Neil G.; Orpen, A. Guy; Paget, Timothy J.; Phetmung, Hirihattaya; Smith, David W.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 8
• Pages of publication: 1284
• a: 16.676 ± 0.002 Å
• b: 16.339 ± 0.002 Å
• c: 21.027 ± 0.003 Å
• α: 90°
• β: 92.014 ± 0.018°
• γ: 90°
• Cell volume: 5725.7 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0888
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No