Information card for entry 4310028

Structure parameters

• Chemical name: Ti2((NN(CH2)5)2Cl4(NHMe2)3
• Formula: C22 H47 Cl4 N7 Ti2
• Calculated formula: C22 H47 Cl4 N7 Ti2
• SMILES: [Ti]1(Cl)(Cl)([N]2[Ti]3(Cl)(Cl)([N]4=2CCCCC4)([N]1=[N]13CCCCC1)[NH](C)C)([NH](C)C)[NH](C)C.c1ccccc1
• Title of publication: Synthesis, Structures, and DFT Bonding Analysis of New Titanium Hydrazido(2-) Complexes
• Authors of publication: Thomas B. Parsons; Nilay Hazari; Andrew R. Cowley; Jennifer C. Green; Philip Mountford
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8442 - 8458
• a: 10.5306 ± 0.0002 Å
• b: 17.0858 ± 0.0003 Å
• c: 17.911 ± 0.0003 Å
• α: 90°
• β: 103.62 ± 0.0007°
• γ: 90°
• Cell volume: 3131.98 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections included in the refinement: 0.0369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0822
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4310001
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No