Information card for entry 7001116

Structure parameters

• Common name: 1-ferrocenyl-2,3,4,5,6-pentamethylbenzene
• Chemical name: 1-ferrocenyl-2,3,4,5,6-pentamethylbenzene
• Formula: C21 H24 Fe
• Calculated formula: C21 H24 Fe
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1c(c(c(c(c1C)C)C)C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis and characterisation of Dewar benzene‒ferrocene conjugates
• Authors of publication: Janková, Štěpánka; Císařová, Ivana; Uhlík, Filip; Štepnička, Petr; Kotora, Martin
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 17
• Pages of publication: 3137 - 3139
• a: 20.1331 ± 0.0002 Å
• b: 9.1392 ± 0.0002 Å
• c: 8.9108 ± 0.0004 Å
• α: 90°
• β: 102.7 ± 0.001°
• γ: 90°
• Cell volume: 1599.48 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No