Information card for entry 7022744

Structure parameters

• Formula: C44 H64 Cl2 N2 O6 Ti2
• Calculated formula: C44 H64 Cl2 N2 O6 Ti2
• SMILES: [c]12([c]3([c]4([c]5([Ti]6134(Cl)(N(c1cc(cc(c1)OC)OC)[Ti]1347([c]8([c]1([c]3([c]4([c]87C)C)C)C)C)(N6c1cc(cc(c1)OC)OC)Cl)[c]25C)C)C)C)C.O1CCCC1.O1CCCC1
• Title of publication: Functionalized imido-bridged Ti(IV) complexes as new building blocks for supramolecular arrangements: generation of a 1D structure through a Mg-Cl···I-C halogen bonding interaction.
• Authors of publication: Vidal, Fernando; Dávila, Ma Angeles; San Torcuato, Ainhoa; Gómez-Sal, Pilar; Mosquera, Marta E. G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 7074 - 7084
• a: 10.332 ± 0.002 Å
• b: 10.482 ± 0.0017 Å
• c: 12.136 ± 0.003 Å
• α: 114.228 ± 0.014°
• β: 105.391 ± 0.016°
• γ: 98.18 ± 0.013°
• Cell volume: 1107.4 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0814
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No