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Information card for entry 4023285
Preview
Coordinates | 4023285.cif |
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Original paper (by DOI) | HTML |
Chemical name | 1, 1'-Bis[4-(5-bromouracyl)n-butyl] ferrocene |
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Formula | C26 H28 Br2 Fe N4 O4 |
Calculated formula | C26 H28 Br2 Fe N4 O4 |
SMILES | [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)CCCCN1C=C(Br)C(=O)NC1=O)CCCCN1C=C(Br)C(=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 | 14.408 ± 0.004 Å |
b | 14.455 ± 0.004 Å |
c | 13.137 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2736.1 ± 1.4 Å3 |
Cell temperature | 297 ± 2 K |
Ambient diffraction temperature | 297 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0642 |
Residual factor for significantly intense reflections | 0.042 |
Weighted residual factors for significantly intense reflections | 0.0964 |
Weighted residual factors for all reflections included in the refinement | 0.1056 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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