Information card for entry 7704514

Structure parameters

• Chemical name: Titanium(tris(1,3,4-azadiphospholo-1,2-pyridin-3-olate))-cyclopentadiene
• Formula: C30 H25 N3 O3 P6 Ti
• Calculated formula: C30 H25 N3 O3 P6 Ti
• SMILES: [Ti]1234(Oc5ppc6n5cccc6)(Oc5ppc6n5cccc6)([cH]5[cH]1[cH]2[cH]4[cH]35)Oc1ppc2n1cccc2.c1(ccccc1)C
• Title of publication: 1,3,4-Azadiphospholides as building blocks for scorpionate and bidentate ligands in multinuclear complexes.
• Authors of publication: Suter, Riccardo; Wagner, Mona; Querci, Lorenzo; Conti, Riccardo; Benkő, Zoltán; Grützmacher, Hansjörg
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 24
• Pages of publication: 8201 - 8208
• a: 13.1587 ± 0.0002 Å
• b: 20.1174 ± 0.0003 Å
• c: 24.1036 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6380.68 ± 0.17 ų
• Cell temperature: 104.7 ± 1 K
• Ambient diffraction temperature: 104.7 ± 1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No