Information card for entry 7035084

Structure parameters

• Formula: C33.5 H52 I2 N4 Ni Ti3
• Calculated formula: C30 H48 I2 N4 Ni Ti3
• 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[Ni]1(I)(I)[NH]6[Ti]34562([c]2([c]3([c]6([c]5([c]42C)C)C)C)C)[NH]81)C)C)C)C
• Title of publication: Heterometallic complexes with cube-type [MTi3N4] cores containing Group 10 metals in a variety of oxidation states.
• Authors of publication: Martínez-Espada, Noelia; Mena, Miguel; Pérez-Redondo, Adrián; Varela-Izquierdo, Víctor; Yélamos, Carlos
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 21
• Pages of publication: 9782 - 9794
• a: 10.6144 ± 0.0014 Å
• b: 10.97 ± 0.002 Å
• c: 19.1417 ± 0.0016 Å
• α: 90.77 ± 0.012°
• β: 99.326 ± 0.008°
• γ: 117.468 ± 0.014°
• Cell volume: 1941.5 ± 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: 0.0877
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No