Information card for entry 4301100

Structure parameters

• Formula: C70 H68 K N4 O12 Re2
• Calculated formula: C70 H68 K N4 O12 Re2
• SMILES: [Re]1([n]2c(c3c(C1(c1ccccc1)c1ccccc1)cccc3)c1[n]([Re](C#[O])(C#[O])(C#[O])C(c3ccccc3)(c3ccccc3)c3ccccc13)c1c2cccc1)(C#[O])(C#[O])C#[O].[K]1234567[O]8CC[N]19CC[O]2CC[O]3CC[N]4(CC[O]5CC8)CC[O]6CC[O]7CC9
• 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: 9.975 ± 0.001 Å
• b: 17.635 ± 0.001 Å
• c: 20.347 ± 0.001 Å
• α: 65.784 ± 0.001°
• β: 80.1 ± 0.001°
• γ: 89.374 ± 0.001°
• Cell volume: 3208.6 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No