Information card for entry 4023287

Structure parameters

• Chemical name: 1, 1'-Bis[4-(uracyl)n-butyl] ferrocene
• Formula: C26 H30 Fe N4 O4
• Calculated formula: C26 H30 Fe N4 O4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CCCCN1C=CC(=O)NC1=O)[c]1([cH]5[cH]6[cH]7[cH]81)CCCCN1C=CC(=O)NC1=O
• 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: 8.403 ± 0.003 Å
• b: 9.705 ± 0.004 Å
• c: 16.496 ± 0.006 Å
• α: 98.201 ± 0.007°
• β: 92.759 ± 0.007°
• γ: 111.989 ± 0.007°
• Cell volume: 1227.1 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No