Information card for entry 4332409

Structure parameters

• Formula: C31 H53 Cl4 N5 Ti3 Zn
• Calculated formula: C31 H53 Cl4 N5 Ti3 Zn
• SMILES: C(Cl)Cl.[NH3][Zn](Cl)(Cl)[NH]1[Ti]23456([c]7([c]2([c]3([c]4([c]57C)C)C)C)C)N2[Ti]3457([c]8([c]3([c]4([c]5([c]78C)C)C)C)C)(N6)N[Ti]345612[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
• Title of publication: Cube-Type Nitrido Complexes Containing Titanium and Zinc/Copper
• Authors of publication: Martín, Avelino; Martínez-Espada, Noelia; Mena, Miguel; Pérez-Redondo, Adrián; Yélamos, Carlos
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 6901 - 6911
• a: 11.5948 ± 0.0016 Å
• b: 23.461 ± 0.002 Å
• c: 14.608 ± 0.002 Å
• α: 90°
• β: 100.695 ± 0.01°
• γ: 90°
• Cell volume: 3904.7 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1274
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No