Information card for entry 4023289

Structure parameters

• Chemical name: 1-(4-(Thyminyl)butyl)-1'-(4-(uracyl)butyl)ferrocene
• Formula: C27 H31 Fe N4 O4
• Calculated formula: C27 H31 Fe N4 O4
• 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: 13.675 ± 0.003 Å
• b: 14.687 ± 0.003 Å
• c: 13.361 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2683.6 ± 0.9 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0603
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No