Information card for entry 7026617

Structure parameters

• Formula: C36 H53 Cl2 Fe N2 Zr
• Calculated formula: C36 H53 Cl2 Fe N2 Zr
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Zr]12345(Cl)(Cl)[N](=C([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)N1C1CCCCC1)C1CCCCC1)C)C)C)C.C(CCCC)C
• 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: 19.7051 ± 0.0012 Å
• b: 14.5964 ± 0.001 Å
• c: 24.6497 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7089.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0786
• 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