Information card for entry 7116502

Structure parameters

• Formula: C70 H90 N2 O8 Si4 Ti2
• Calculated formula: C70 H90 N2 O8 Si4 Ti2
• SMILES: [c]123[c]4([c]5([c]6([c]1(C)[Ti]1789%103456(OC(=O)c3ccc(cc3)C(=O)O[Ti]3456%11%12%13%14%15([c]%16([c]3([c]4([c]5([c]6%16C)C)C)C)[Si](C)(C)[Si](C)(C)[c]3%11[c]%15([c]%14([c]%13([c]%123C)C)C)C)OC(=O)c3ccc(C(=O)O1)cc3)[c]1([c]%10([c]9([c]8([c]71C)C)C)C)[Si](C)(C)[Si]2(C)C)C)C)C.n1ccccc1.n1ccccc1
• Title of publication: Highly selective visible light-induced Ti-O bond splitting in an ansa-titanocene dihydroxido complex
• Authors of publication: Christian Godemann; Laura Dura; Dirk Hollmann; Kathleen Grabow; Ursula Bentrup; Haijun Jiao; Axel Schulz; Angelika Bruckner; Torsten Beweries
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 3065
• a: 10.0526 ± 0.0016 Å
• b: 11.8019 ± 0.0018 Å
• c: 14.793 ± 0.002 Å
• α: 74.19 ± 0.003°
• β: 89.42 ± 0.003°
• γ: 75.231 ± 0.003°
• Cell volume: 1629.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No