Information card for entry 4302389

Structure parameters

• Formula: C39 H52 Cl N3 O Ti
• Calculated formula: C39 H52 Cl N3 O Ti
• SMILES: [Ti]1234567(Cl)(N=C8N(C=CN8c8c(cccc8C(C)C)C(C)C)c8c(cccc8C(C)C)C(C)C)[CH]8=[CH]1[CH]2=[CH]3[CH]4=[CH]5[CH]6=[CH]78.O1CCCC1
• Title of publication: Imidazolin-2-iminato Complexes of Rare Earth Metals with Very Short Metal‒Nitrogen Bonds: Experimental and Theoretical Studies
• Authors of publication: Panda, Tarun K.; Trambitas, Alexandra G.; Bannenberg, Thomas; Hrib, Cristian G.; Randoll, Sören; Jones, Peter G.; Tamm, Matthias
• Journal of publication: Inorganic chemistry
• Year of publication: 2009
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 5462 - 5472
• a: 28.1598 ± 0.0014 Å
• b: 14.3409 ± 0.0006 Å
• c: 22.3609 ± 0.001 Å
• α: 90°
• β: 125.21 ± 0.003°
• γ: 90°
• Cell volume: 7378 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4338636
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No