Information card for entry 7026616

Structure parameters

• Formula: C28 H36 Cl2 Fe N2 Zr
• Calculated formula: C28 H36 Cl2 Fe N2 Zr
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Zr]12345(Cl)(Cl)[N](=C([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)N1C1CCCCC1)C1CCCCC1
• 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: 19.1426 ± 0.0013 Å
• b: 18.572 ± 0.0014 Å
• c: 7.4148 ± 0.0005 Å
• α: 90°
• β: 96.285 ± 0.004°
• γ: 90°
• Cell volume: 2620.2 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No