Information card for entry 4025881

Structure parameters

• Formula: C20 H18 Fe N4 O4
• Calculated formula: C20 H18 Fe N4 O4
• SMILES: [Fe]12345678([cH]9[c]1(CN1C(=O)NC(=O)C=C1)[cH]3[cH]6[cH]79)[cH]1[cH]2[cH]4[c]5([cH]81)CN1C(=O)NC(=O)C=C1
• Title of publication: Ferrocene-Bis(thymine/uracil) Conjugates: Base Pairing Directed, Spacer Dependent Self-Assembly and Supramolecular Packing
• Authors of publication: Amit N. Patwa; Rajesh G. Gonnade; Vaijayanti A. Kumar; Mohan M. Bhadbhade; Krishna N. Ganesh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8705 - 8708
• a: 12.917 ± 0.01 Å
• b: 6.74 ± 0.005 Å
• c: 25.088 ± 0.016 Å
• α: 90°
• β: 119.87 ± 0.03°
• γ: 90°
• Cell volume: 1894 ± 2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No