Information card for entry 7029648

Structure parameters

• Formula: C99 H114 Fe3
• Calculated formula: C99 H114 Fe3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C#Cc1ccc2c3c(c4c9ccc(cc9C(CCCCCC)(CCCCCC)c4c4c9ccc(cc9C(CCCCCC)(CCCCCC)c34)C#C[c]34[cH]9[Fe]%10%11%12%13%14%153([cH]9[cH]%10[cH]4%11)[cH]3[cH]%12[cH]%13[cH]%14[cH]%153)C#C[c]34[Fe]9%10%11%12%13%14%15([cH]3[cH]9[cH]%10[cH]4%11)[cH]3[cH]%12[cH]%13[cH]%14[cH]%153)C(CCCCCC)(CCCCCC)c2c1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Star shaped ferrocenyl truxenes: synthesis, structure and properties.
• Authors of publication: Misra, Rajneesh; Sharma, Rekha; Mobin, Shaikh M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 18
• Pages of publication: 6891 - 6896
• a: 16.3107 ± 0.0003 Å
• b: 18.4332 ± 0.0003 Å
• c: 27.2131 ± 0.0004 Å
• α: 90°
• β: 90.459 ± 0.001°
• γ: 90°
• Cell volume: 8181.6 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No