Information card for entry 4306399

Structure parameters

• Formula: C46 H70 Cr N9 O4
• Calculated formula: C46 H70 Cr N9 O4
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.[Cr]123(N=N#N)(N=N#N)[N](=Cc4cc(cc(C(C)(C)C)c4O2)OC)c2c([N]1=Cc1cc(cc(C(C)(C)C)c1O3)OC)cccc2
• Title of publication: Mechanistic Insight into the Initiation Step of the Coupling Reaction of Oxetane or Epoxides and CO2 Catalyzed by (salen)CrX Complexes
• Authors of publication: Donald J. Darensbourg; Adriana I. Moncada
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10000 - 10008
• a: 10.6226 ± 0.001 Å
• b: 25.105 ± 0.002 Å
• c: 17.2567 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4602 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.2139
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2018
• Weighted residual factors for all reflections included in the refinement: 0.2536
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No