Information card for entry 4067093

Structure parameters

• Formula: C90 H120 Cu4 N8 Ti6
• Calculated formula: C90 H120 Cu4 N8 Ti6
• SMILES: [Cu]1234567[Cu]8([Cu]9([Cu]%10%11%12%13%14([Ti]%15%16%17%18%19%20(N%21[Ti]%22%23%24%25%10([NH]%12%15)([NH]%13[Ti]%10%12%13%15%11%21([N]8%14%16)[c]8([c]%10([c]%12([c]%13([c]%158C)C)C)C)C)[c]8([c]%22([c]%23([c]%24([c]%258C)C)C)C)C)[c]8([c]%17([c]%18([c]%19([c]%208C)C)C)C)C)[C]9#Cc8ccccc8)[N]85[Ti]59%10%11%121(N1[Ti]%13%14%15%1628([NH]6[Ti]268%1731([NH]45)[c]1([c]%17([c]8([c]6([c]21C)C)C)C)C)[c]1([c]%16([c]%15([c]%14([c]%131C)C)C)C)C)[c]1([c]9([c]%10([c]%11([c]%121C)C)C)C)C)[C]7#Cc1ccccc1.Cc1ccccc1.c1(ccccc1)C
• Title of publication: Cyclopentadienyl and Alkynyl Copper(I) Derivatives with the [{Ti(η5-C5Me5)(μ-NH)}3(μ3-N)] Metalloligand
• Authors of publication: Martínez-Espada, Noelia; Mena, Miguel; Mosquera, Marta E. G.; Pérez-Redondo, Adrián; Yélamos, Carlos
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 24
• Pages of publication: 6732
• a: 11.3197 ± 0.0015 Å
• b: 17.216 ± 0.007 Å
• c: 23.233 ± 0.015 Å
• α: 90°
• β: 91.95 ± 0.02°
• γ: 90°
• Cell volume: 4525 ± 4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No