Information card for entry 4106957

Structure parameters

• Formula: C14 H37 B18 Co N P S
• Calculated formula: C14 H37 B18 Co N P S
• SMILES: [Co]123456789%10[P](=S)([C]%11%12%131[CH]1%144[BH]4%15%13[BH]%13%16%12[BH]%125%11[BH]5%119[BH]971[BH]1%14%15[BH]74%16[BH]%13%125[BH]%11917)([C]1452[CH]273[BH]395[BH]5%114[BH]461[BH]16%10[BH]%1082[BH]279[BH]73%11[BH]541[BH]6%1027)c1ccccc1.[N+](C)(C)(C)C
• Title of publication: Relaxed but Highly Compact Diansa Metallacyclophanes
• Authors of publication: Pau Farràs; Francesc Teixidor; Isabel Rojo; Raikko Kivekäs; Reijo Sillanpää; Patricia González-Cardoso; Clara Viñas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 16537 - 16552
• a: 10.6695 ± 0.0004 Å
• b: 14.5788 ± 0.0006 Å
• c: 17.5974 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2737.25 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No