Information card for entry 7036571

Structure parameters

• Formula: C47 H64 Cl2 Mg N4 Ti3 Zr
• Calculated formula: C47 H64 Cl2 Mg N4 Ti3 Zr
• 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)N1[Zr]134579%10([cH]%11[cH]1[cH]3[cH]4[cH]5%11)[Cl][Mg]1345([cH]%11[cH]5[cH]4[cH]3[cH]1%11)([Cl]7)[N]89[Ti]13452([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)[NH]6%10)C)C)C)C.Cc1ccccc1
• Title of publication: Homo and heteropolymetallic Group 4 molecular nitrides.
• Authors of publication: Caballo, Jorge; Greño, Maider; Mena, Miguel; Pérez-Redondo, Adrián; Yélamos, Carlos
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 41
• Pages of publication: 18145 - 18157
• a: 23.94 ± 0.005 Å
• b: 18.507 ± 0.002 Å
• c: 21.328 ± 0.003 Å
• α: 90°
• β: 97.63 ± 0.01°
• γ: 90°
• Cell volume: 9366 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.1399
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No