Information card for entry 7022740

Structure parameters

• Formula: C34 H38 Cl2 N4 Ti2
• Calculated formula: C34 H38 Cl2 N4 Ti2
• SMILES: [c]12([c]3([c]4([c]5([c]1([Ti]12345(N(c2ccc(cc2)C#N)[Ti]2345([c]6([c]2([c]3([c]4([c]56C)C)C)C)C)(N1c1ccc(cc1)C#N)Cl)Cl)C)C)C)C)C
• 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: 8.472 ± 0.007 Å
• b: 10.036 ± 0.008 Å
• c: 10.142 ± 0.004 Å
• α: 98.36 ± 0.05°
• β: 91.79 ± 0.04°
• γ: 110.62 ± 0.05°
• Cell volume: 795.3 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No