Information card for entry 1565104

Structure parameters

• Formula: C56 H79 Cr3 N7 Si3
• Calculated formula: C56 H79 Cr3 N7 Si3
• SMILES: [Cr]12345[Cr]67[N]4(C4CC8[N]92[Cr]1([N]3([Si](C)(C)C(C)(C)C)c1c9cccc1)([N]6(C(C4)C8)c1c(N7[Si](C)(C)C(C)(C)C)cccc1)C#[N]Cc1ccccc1)c1c(N5[Si](C)(C)C(C)(C)C)cccc1.c1ccccc1
• Title of publication: Revealing Redox Isomerism in Trichromium Imides by Anomalous Diffraction
• Authors of publication: Bartholomew, Amymarie K.; Chen, Yu-Sheng; Grass Wang, Suyin; Bu, Wei; Dong, Yuyang; Juda, Cristin E.; Betley, Theodore; Anderton, Kevin J.; Musgrave, Rebecca A.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 13.3541 ± 0.0005 Å
• b: 29.4601 ± 0.0011 Å
• c: 14.08 ± 0.0005 Å
• α: 90°
• β: 93.271 ± 0.001°
• γ: 90°
• Cell volume: 5530.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0548
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No