Information card for entry 7035085

Structure parameters

• Formula: C35.25 H54 I4 N4 Pd Ti3
• Calculated formula: C30 H48 I4 N4 Pd Ti3
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ti]162345N2[Ti]34578([c]9([c]3([c]4([c]5([c]79C)C)C)C)C)[NH]1[Pd](I)(I)[NH]8[Ti]13452([c]2([c]1([c]5([c]4([c]32C)C)C)C)C)N6)C)C)C)C.II
• 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: 19.257 ± 0.005 Å
• b: 21.23 ± 0.002 Å
• c: 22.053 ± 0.008 Å
• α: 90°
• β: 101.86 ± 0.03°
• γ: 90°
• Cell volume: 8823 ± 4 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: 0.0793
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No