Information card for entry 7008484

Structure parameters

• Formula: C92 H134 Ca2 N10 Ti6
• Calculated formula: C78 H118 Ca2 N10 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)N1[Ca]13([NH]6[Ti]45672([c]2([c]7([c]6([c]5([c]42C)C)C)C)C)[NH]81)[NH](c1c(cc(cc1C)C)C)[Ca]12(N4[Ti]56789([c]%10([c]8([c]7([c]6([c]5%10C)C)C)C)C)N5[Ti]678%104([c]4([c]6([c]7([c]8([c]%104C)C)C)C)C)[NH]2[Ti]24675([c]5([c]7([c]6([c]4([c]25C)C)C)C)C)[NH]19)[NH]3c1c(cc(cc1C)C)C)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: 11.794 ± 0.003 Å
• b: 14.5321 ± 0.0014 Å
• c: 27.051 ± 0.005 Å
• α: 81.026 ± 0.01°
• β: 87.913 ± 0.015°
• γ: 69.379 ± 0.009°
• Cell volume: 4285.3 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No