Information card for entry 4023286

Structure parameters

• Chemical name: 1, 1'-Bis[4-(thyminyl)n-butyl]ferrocene
• Formula: C28 H34 Fe N4 O4
• Calculated formula: C28 H34 Fe N4 O4
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)CCCCN1C=C(C(=O)NC1=O)C)CCCCN1C=C(C(=O)NC1=O)C
• Title of publication: Ferrocene-Linked Thymine/Uracil Conjugates: Base Pairing Directed Self-Assembly and Supramolecular Packing
• Authors of publication: Amit N. Patwa; Susmita Gupta; Rajesh G. Gonnade; Vaijayanti A. Kumar; Mohan M. Bhadbhade; Krishna N. Ganesh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1508 - 1515
• a: 14.074 ± 0.005 Å
• b: 14.676 ± 0.005 Å
• c: 13.252 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2737.1 ± 1.7 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No