Information card for entry 4106956

Structure parameters

• Formula: C14 H37 B18 Co N O P
• Calculated formula: C14 H37 B18 Co N O P
• SMILES: [Co]123456789%10[P](=O)([C]%11%12%131[CH]1%143[BH]3%15%13[BH]%13%16%12[BH]%126%11[BH]6%11%10[BH]%1071[BH]1%14%15[BH]73%16[BH]%13%126[BH]%11%1017)([C]1362[CH]274[BH]4%106[BH]6%113[BH]351[BH]159[BH]982[BH]27%10[BH]74%11[BH]631[BH]5927)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: 21.886 ± 0.005 Å
• b: 13.965 ± 0.005 Å
• c: 18.903 ± 0.003 Å
• α: 90°
• β: 103.017 ± 0.018°
• γ: 90°
• Cell volume: 5629 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.1228
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No