Information card for entry 2205267

Structure parameters

• Chemical name: (4-tert-butylphenyl)phospha[1]ferrocenophane
• Formula: C20 H21 Fe P
• Calculated formula: C20 H21 Fe P
• SMILES: [Fe]123456789%10[P]([c]%111[cH]2[cH]3[cH]4[cH]5%11)([c]16[cH]7[cH]8[cH]9[cH]%101)c1ccc(cc1)C(C)(C)C
• Title of publication: (4-<i>tert</i>-Butylphenyl)phospha[1]ferrocenophane
• Authors of publication: Cyr, Paul w.; Lough, Alan J.; Manners, Ian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: m457 - m459
• a: 8.0529 ± 0.0003 Å
• b: 10.1125 ± 0.0004 Å
• c: 10.3508 ± 0.0004 Å
• α: 88.706 ± 0.002°
• β: 77.492 ± 0.002°
• γ: 89.568 ± 0.002°
• Cell volume: 822.7 ± 0.06 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes