Information card for entry 1504361

Structure parameters

• Formula: C12 H14 Fe
• Calculated formula: C12 H14 Fe
• SMILES: [Fe]12345678([cH]9[cH]1[c]2([cH]4[cH]59)C)[c]1([cH]6[cH]7[cH]8[cH]31)C
• Title of publication: Experimental and molecular dynamics simulation study of the sublimation and vaporization energetics of iron metalocenes. crystal structures of Fe(eta5-C5H4CH3)2 and Fe[(eta5-(C5H5)(eta5-C5H4CHO)].
• Authors of publication: Lousada, Claudio M.; Pinto, Susana S.; Lopes, José N Canongia; da Piedade, M. Fatima Minas; Diogo, Hermínio P; da Piedade, Manuel E Minas
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2008
• Journal volume: 112
• Journal issue: 13
• Pages of publication: 2977 - 2987
• a: 10.954 ± 0.004 Å
• b: 7.526 ± 0.003 Å
• c: 12.334 ± 0.006 Å
• α: 90°
• β: 102.81 ± 0.02°
• γ: 90°
• Cell volume: 991.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1041
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2026
• Weighted residual factors for all reflections included in the refinement: 0.2201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No