Information card for entry 2012498

Structure parameters

• Chemical name: μ-1κ^2^O,O':2(η^5^)-Cyclopentadienylcarboxylato- 2(η^5^)-diphenylphosphinocyclopentadienyl-bis[1,1(η^5^)- tetramethylcyclopentadienyl]iron(II)titanium(III)
• Formula: C41 H44 Fe O2 P Ti
• Calculated formula: C41 H44 Fe O2 P Ti
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([c]23C1=[O][Ti](O1)([c]12C)([c]13C)([c]21C)([c]12C)([cH]23)([c]12C)([c]13C)([c]21C)([c]12C)[cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23P(c1ccccc1)c1ccccc1
• Title of publication: [μ-1κ^2^<i>O</i>,<i>O</i>':2(η^5^)-Cyclopentadienylcarboxylato][2(η^5^)-diphenylphosphinocyclopentadienyl]bis[1,1(η^5^)-tetramethylcyclopentadienyl]iron(II)titanium(III)
• Authors of publication: Mach, Karel; Kubišta, Jiří; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: m116 - m118
• a: 8.466 ± 0.0001 Å
• b: 29.526 ± 0.0003 Å
• c: 14.1002 ± 0.0001 Å
• α: 90°
• β: 97.3941 ± 0.0005°
• γ: 90°
• Cell volume: 3495.28 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.04
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes