Information card for entry 7007203

Structure parameters

• Formula: C52 H64 Cl4 N2 O10 Rh2 Ti2
• Calculated formula: C52 H64 Cl4 N2 O10 Rh2 Ti2
• SMILES: C12=[O][Rh]345(O[Ti]6789%10%11([c]%12([c]%11([c]%10([c]9([c]6%12C)C)C)C)C)[n]6c(C(=[O][Rh]9%10%11(O[Ti]%12%13%14%15%16([c]%17([c]%16([c]%15([c]%14([c]%12%17C)C)C)C)C)([n]%12c1cccc%12C(=O)O%13)O2)[CH]1CC[CH]9=[CH]%10CC[CH]%11=1)O7)cccc6C(=O)O8)[CH]1CC[CH]3=[CH]4CC[CH]5=1.C(Cl)Cl.C(Cl)Cl
• Title of publication: A new titanium building block for early-late heterometallic complexes; preparation of a new tetrameric metallomacrocycle by self assembly.
• Authors of publication: Fandos, Rosa; Gallego, Beatriz; Otero, Antonio; Rodríguez, Ana; Ruiz, María José; Terreros, Pilar; Pastor, Cesar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 22
• Pages of publication: 2683 - 2690
• a: 10.6793 ± 0.0002 Å
• b: 19.0548 ± 0.0006 Å
• c: 13.1973 ± 0.0004 Å
• α: 90°
• β: 102.46 ± 0.002°
• γ: 90°
• Cell volume: 2622.29 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No