Information card for entry 7054018

Structure parameters

• Formula: C18 H13 Fe I
• Calculated formula: C18 H13 Fe I
• SMILES: C(#Cc1ccc(cc1)I)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: Ferrocenyl end capped molecular rods: synthesis, structure, and properties
• Authors of publication: Misra, Rajneesh; Maragani, Ramesh; Jadhav, Thaksen; Mobin, Shaikh M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 4
• Pages of publication: 1446
• a: 10.2384 ± 0.0003 Å
• b: 10.6457 ± 0.0004 Å
• c: 14.4194 ± 0.0005 Å
• α: 88.562 ± 0.003°
• β: 78.624 ± 0.003°
• γ: 69.948 ± 0.003°
• Cell volume: 1445.82 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.019
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.0452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No