Information card for entry 7010502

Structure parameters

• Formula: C32 H28 N2
• Calculated formula: C32 H28 N2
• SMILES: N(c1c(C)cccc1C)=C1C(=C(C1=Nc1c(C)cccc1C)c1ccccc1)c1ccccc1
• 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: 8.8714 ± 0.0011 Å
• b: 14.597 ± 0.002 Å
• c: 19.138 ± 0.003 Å
• α: 90°
• β: 91.475 ± 0.016°
• γ: 90°
• Cell volume: 2477.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0498
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No