Information card for entry 7031471

Structure parameters

• Formula: C10 H9 Fe I
• Calculated formula: C10 H9 Fe I
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81I
• Title of publication: Syntheses and purification of the versatile synthons iodoferrocene and 1,1'-diiodoferrocene.
• Authors of publication: Roemer, Max; Nijhuis, Christian A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 31
• Pages of publication: 11815 - 11818
• a: 6.2969 ± 0.0003 Å
• b: 9.7179 ± 0.0004 Å
• c: 15.1617 ± 0.0007 Å
• α: 90°
• β: 93.496 ± 0.002°
• γ: 90°
• Cell volume: 926.06 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0141
• Residual factor for significantly intense reflections: 0.0136
• Weighted residual factors for significantly intense reflections: 0.0285
• Weighted residual factors for all reflections included in the refinement: 0.0287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No