Information card for entry 7026618

Structure parameters

• Formula: C48 H68 Fe2 N4 Zr
• Calculated formula: C48 H68 Fe2 N4 Zr
• SMILES: C1([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)=[N](C2CCCCC2)[Zr]2(C)(C)(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: 18.6543 ± 0.001 Å
• b: 11.9951 ± 0.0006 Å
• c: 19.4642 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4355.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No