Information card for entry 7008483

Structure parameters

• Formula: C96 H154 Mg2 N11 Ti6
• Calculated formula: C81 H119 Mg2 N11 Ti6
• 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[Mg]134([NH](c5ccc(cc5)C)[Mg]57([NH]1c1ccc(cc1)C)([NH]3c1ccc(cc1)C)[NH]1[Ti]39%10%11%12([c]%13([c]3([c]9([c]%10([c]%11%13C)C)C)C)C)N3[Ti]9%10%11%131([c]1([c]%13([c]%11([c]%10([c]91C)C)C)C)C)[NH]7[Ti]179%103([c]3([c]%10([c]9([c]7([c]13C)C)C)C)C)[NH]5%12)[NH]6[Ti]13562([c]2([c]6([c]5([c]3([c]12C)C)C)C)C)N84)C)C)C)C
• Title of publication: Amido-bridged double-cube nitrido complexes containing titanium and magnesium/calcium.
• Authors of publication: Martín, Avelino; Mena, Miguel; Pérez-Redondo, Adrián; Yélamos, Carlos
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 12
• Pages of publication: 2116 - 2119
• a: 42.934 ± 0.008 Å
• b: 20.209 ± 0.004 Å
• c: 28.592 ± 0.006 Å
• α: 90°
• β: 127.482 ± 0.013°
• γ: 90°
• Cell volume: 19686 ± 8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1354
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No