Information card for entry 4301098

Structure parameters

• Formula: C56 H42 N2 O8 Re2
• Calculated formula: C56 H42 N2 O8 Re2
• SMILES: [Re]1([n]2c3c([n]4[Re](C(c5c(c4c2c2ccccc2C1(c1ccccc1)c1ccccc1)cccc5)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])cccc3)(C#[O])(C#[O])C#[O].O(CCOC)C
• Title of publication: Stable and Highly Persistent Quinoxaline-Centered Metalloorganic Radical Anions: Preparation, Structural, Spectroscopic, and Computational Investigations
• Authors of publication: Sylvie Choua; Jean-Pierre Djukic; Jérôme Dalléry; André Bieber; Richard Welter; Jean-Paul Gisselbrecht; Philippe Turek; Louis Ricard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 149 - 163
• a: 20.875 ± 0.0011 Å
• b: 12.017 ± 0.0009 Å
• c: 19.061 ± 0.0012 Å
• α: 90°
• β: 102.435 ± 0.005°
• γ: 90°
• Cell volume: 4669.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1293
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No