Information card for entry 4023288

Structure parameters

• Formula: C19 H22 Fe N2 O2
• Calculated formula: C19 H22 Fe N2 O2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)CCCCN1C(=O)NC(=O)C(=C1)C)[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: 7.588 ± 0.003 Å
• b: 9.813 ± 0.005 Å
• c: 12.3 ± 0.006 Å
• α: 67.192 ± 0.007°
• β: 89.527 ± 0.008°
• γ: 86.364 ± 0.008°
• Cell volume: 842.4 ± 0.7 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: 0.0414
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No