Information card for entry 4342977

Structure parameters

• Formula: C48 H54 Cl2 N4 O Ti2
• Calculated formula: C48 H54 Cl2 N4 O Ti2
• SMILES: [Ti]123456([Cl][Ti]789%10%11([Cl]1)([n]1cccc%12c1c1[n]8cccc1cc%12)[c]1([c]7([c]%11([c]%10([c]91C)C)C)C)C)([n]1cccc7c1c1[n]2cccc1cc7)[c]1([c]3([c]6([c]5([c]41C)C)C)C)C.O1CCCC1
• Title of publication: Molecular and Electronic Structures of Mononuclear and Dinuclear Titanium Complexes Containing π-Radical Anions of 2,2'-Bipyridine and 1,10-Phenanthroline: An Experimental and DFT Computational Study.
• Authors of publication: Wolff, Carina; Gottschlich, Andreas; England, Jason; Wieghardt, Karl; Saak, Wolfgang; Haase, Detlev; Beckhaus, Rüdiger
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 4811 - 4820
• a: 11.5694 ± 0.0009 Å
• b: 11.7946 ± 0.0008 Å
• c: 16.6783 ± 0.0013 Å
• α: 100.756 ± 0.009°
• β: 106.971 ± 0.008°
• γ: 97.313 ± 0.009°
• Cell volume: 2098.1 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0917
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 0.681
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No