Information card for entry 4065270

Structure parameters

• Chemical name: 1,1'-Bis(1-thyminyl-(Z)-ethene)ferrocene
• Formula: C24 H22 Fe N4 O4
• Calculated formula: C24 H22 Fe N4 O4
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)/C=C\N1C(=O)NC(=O)C(=C1)C)/C=C\N1C(=O)NC(=O)C(=C1)C
• Title of publication: 1,1′-Homodisubstituted Ferrocenes Containing Adenine and Thymine Nucleobases: Synthesis, Electrochemistry, and Formation of H-Bonded Arrays
• Authors of publication: Nguyen, Huy V.; Sallustrau, Antoine; Male, Louise; Thornton, Peter J.; Tucker, James H. R.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 19
• Pages of publication: 5284
• a: 20.6631 ± 0.0009 Å
• b: 11.7587 ± 0.0005 Å
• c: 19.228 ± 0.0008 Å
• α: 90°
• β: 112.103 ± 0.003°
• γ: 90°
• Cell volume: 4328.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No