Information card for entry 4122333

Structure parameters

• Chemical name: {C6H10}{B(NArCH)2}2
• Formula: C58 H82 B2 N4
• Calculated formula: C58 H82 B2 N4
• SMILES: B1(N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C)C/C(=C(CB1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)\C)C
• Title of publication: Oxidative Bond Formation and Reductive Bond Cleavage at Main Group Metal Centers: Reactivity of Five-Valence-Electron MX2 Radicals.
• Authors of publication: Protchenko, Andrey V.; Dange, Deepak; Blake, Matthew P.; Schwarz, Andrew D.; Jones, Cameron; Mountford, Philip; Aldridge, Simon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 31
• Pages of publication: 10902 - 10905
• a: 24.2497 ± 0.0004 Å
• b: 12.5615 ± 0.0001 Å
• c: 19.5541 ± 0.0003 Å
• α: 90°
• β: 113.287 ± 0.0017°
• γ: 90°
• Cell volume: 5471.19 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0511
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No