Information card for entry 7026615

Structure parameters

• Formula: C47 H64 Cl4 Fe2 N4 Ti
• Calculated formula: C47 H64 Cl4 Fe2 N4 Ti
• SMILES: [Ti]12(Cl)(Cl)([N](=C(N1C1CCCCC1)[c]13[cH]4[Fe]56789%101([cH]3[cH]5[cH]46)[cH]1[cH]%10[cH]9[cH]8[cH]71)C1CCCCC1)[N](=C(N2C1CCCCC1)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)C1CCCCC1.ClCCl
• Title of publication: Ti and Zr complexes of ferrocenyl amidinates.
• Authors of publication: Multani, Kanwarpal; Stanlake, Louisa J. E.; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 38
• Pages of publication: 8957 - 8966
• a: 10.7232 ± 0.0005 Å
• b: 22.1321 ± 0.0011 Å
• c: 19.1676 ± 0.0009 Å
• α: 90°
• β: 93.048 ± 0.002°
• γ: 90°
• Cell volume: 4542.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No