Information card for entry 7036563

Structure parameters

• Formula: C13 H16 Br N4 O5 Re
• Calculated formula: C13 H16 Br N4 O5 Re
• SMILES: [Re]1(Br)([n]2c(NC(=[NH]1)C)ccn(c2=O)C)(C#[O])(C#[O])C#[O].O=C(C)C
• Title of publication: Amidino ligands obtained from the coupling of 1-methylcytosine and nitrile: a new method to incorporate biomolecules into luminescent Re(CO)3 complexes.
• Authors of publication: Gómez-Iglesias, Patricia; Martín-Alvarez, Jose Miguel; Miguel, Daniel; Villafañe, Fernando
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 40
• Pages of publication: 17478 - 17481
• a: 11.144 ± 0.0003 Å
• b: 15.7198 ± 0.0003 Å
• c: 11.5351 ± 0.0003 Å
• α: 90°
• β: 116.66 ± 0.004°
• γ: 90°
• Cell volume: 1805.9 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.0464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No