Information card for entry 4332410

Structure parameters

• Formula: C45 H68 N4 Si Ti3 Zn
• Calculated formula: C45 H68 N4 Si Ti3 Zn
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ti]162345N2[Ti]34578([c]9([c]7([c]5([c]4([c]39C)C)C)C)C)[NH]1[Zn]1(C3(C=CC=C3)[Si](C)(C)C)N6[Ti]45672([c]2([c]4([c]5([c]6([c]72C)C)C)C)C)[NH]81)C)C)C)C.c1c(cccc1)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: 18.9029 ± 0.0017 Å
• b: 11.0693 ± 0.0018 Å
• c: 22.51 ± 0.002 Å
• α: 90°
• β: 101.875 ± 0.007°
• γ: 90°
• Cell volume: 4609.2 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2309
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.2311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No