Information card for entry 8102112

Structure parameters

• Chemical name: 3,3-bis(tert-butyl-cyclopentadienyl)-bicyclo[3.1.0]hex-3-zircona-1(5)-ene- 6-nickela-6,6-bis(triphenylphosphine)
• Formula: C58 H60 Ni P2 Zr
• Calculated formula: C58 H60 Ni P2 Zr
• SMILES: C1[C]23=[C]4(C[Zr]56789%10%11%12134([cH]1[cH]5[cH]6[cH]7[c]81C(C)(C)C)[cH]1[cH]9[cH]%10[cH]%11[c]%121C(C)(C)C)[Ni]2([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of 3,3-bis(tert-butyl-cyclopentadienyl)-bicyclo [3.1.0]hex-3-zircona-1(5)-ene-6-nickela-6,6-bis(triphenylphosphine), (C~9~H~13~)~2~(ZrC~4~H~4~)Ni(C~18~H~15~P)~2~
• Authors of publication: Spannenberg, Anke; Bach, Marc A.; Beweries, Torsten; Rosenthal, Uwe
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 3
• Pages of publication: 189 - 191
• a: 12.378 ± 0.003 Å
• b: 10.353 ± 0.002 Å
• c: 38.031 ± 0.008 Å
• α: 90°
• β: 95.74 ± 0.03°
• γ: 90°
• Cell volume: 4849.2 ± 1.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.029
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0539
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No