Information card for entry 4134784

Structure parameters

• Formula: C38 H60 Br Co N3 O
• Calculated formula: C38 H60 Br Co N3 O
• SMILES: Br[Co]1([O]2CCCC2)[N](=C(N=C(C(C)(C)C)C(C)(C)C)N1c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Isolation of a Bimetallic Cobalt(III) Nitride and Examination of Its Hydrogen Atom Abstraction Chemistry and Reactivity Towards H2.
• Authors of publication: Sengupta, Debabrata; Sandoval-Pauker, Christian; Schueller, Emily C.; Encerrado-Manriquez, Angela M; Metta-Magana, Alejandro J; Lee, Wen-Yee; Seshadri, Ram; Pintér, Balázs; Fortier, Skye
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 39.604 ± 0.002 Å
• b: 12.148 ± 0.0006 Å
• c: 15.6435 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7526.2 ± 0.7 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.198
• Residual factor for significantly intense reflections: 0.1156
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No