Information card for entry 4067092

Structure parameters

• Formula: C70 H112 Cu4 N8 Si2 Ti6
• Calculated formula: C70 H112 Cu4 N8 Si2 Ti6
• SMILES: [C]1([Cu]2[Cu]341[NH]1[Ti]56789([c]%10([c]5([c]6([c]7([c]8%10C)C)C)C)C)[N]5[Ti]678%101([c]1([c]6([c]7([c]8([c]%101C)C)C)C)C)[NH]3[Ti]13675([c]5([c]1([c]3([c]6([c]75C)C)C)C)C)[N]49[Cu]1[C](#C[Si](C)(C)C)[Cu]341[NH]1[Ti]56789([c]%10([c]5([c]6([c]7([c]8%10C)C)C)C)C)[N]5[Ti]678%10([c]%11([c]%10([c]8([c]7([c]6%11C)C)C)C)C)([N]239)[NH]4[Ti]234615[c]1([c]6([c]4([c]3([c]21C)C)C)C)C)#C[Si](C)(C)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: 18.459 ± 0.003 Å
• b: 30.104 ± 0.008 Å
• c: 29.388 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16331 ± 6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.1367
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No