Information card for entry 7026614

Structure parameters

• Formula: C46 H62 Cl2 Fe2 N4 Zr
• Calculated formula: C46 H62 Cl2 Fe2 N4 Zr
• SMILES: C1([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]9[cH]83)=[N](C2CCCCC2)[Zr]2(Cl)(Cl)(N1C1CCCCC1)[N](=C([c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]9[cH]8[cH]7[cH]13)N2C1CCCCC1)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: 11.0872 ± 0.0003 Å
• b: 18.5813 ± 0.0007 Å
• c: 21.3216 ± 0.0006 Å
• α: 90°
• β: 95.434 ± 0.002°
• γ: 90°
• Cell volume: 4372.8 ± 0.2 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: 0.0817
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No