Information card for entry 4023290

Structure parameters

• Formula: C18 H20 Fe N2 O2
• Calculated formula: C18 H20 Fe N2 O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CCCCN1C(=O)NC(=O)C=C1)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 7.376 ± 0.002 Å
• b: 9.785 ± 0.003 Å
• c: 11.757 ± 0.003 Å
• α: 108.301 ± 0.005°
• β: 94.061 ± 0.006°
• γ: 91.481 ± 0.006°
• Cell volume: 802.6 ± 0.4 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: 0.0786
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No