Information card for entry 1515400

Structure parameters

• Formula: C51 H50 B Ca F15 N2 O
• Calculated formula: C51 H50 B Ca F15 N2 O
• SMILES: Fc1c(F)c([BH](c2c(F)c(F)c(c(c2F)F)F)c2c(F)c(F)c(c(c2F)F)F)c(c(c1F)F)F.CC(c1cccc(c1N1C(=CC(=[N]([Ca]1[O]1CCCC1)c1c(cccc1C(C)C)C(C)C)C)C)C(C)C)C
• Title of publication: Selective reduction of CO2 to a methanol equivalent by B(C6F5)3-activated alkaline earth catalysis
• Authors of publication: Anker, Mathew D.; Arrowsmith, Merle; Bellham, Peter; Hill, Michael S.; Kociok-Köhn, Gabriele; Liptrot, David J.; Mahon, Mary F.; Weetman, Catherine
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 2826
• a: 12.5666 ± 0.0001 Å
• b: 19.7682 ± 0.0002 Å
• c: 20.4056 ± 0.0002 Å
• α: 90°
• β: 107.382 ± 0.001°
• γ: 90°
• Cell volume: 4837.65 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No