Information card for entry 4127178

Structure parameters

• Formula: C26 H66 B36 Co2 N2 O2
• Calculated formula: C26 H66 B36 Co2 N2 O2
• SMILES: [BH]1234[BH]567[BH]89%10[CH]%1136[CH]368[BH]8%12%13[B]%141([BH]125[BH]279[BH]%1038[BH]%12%1412)([n]1ccc(c2cc[n]([B]3578[BH]9%10%12[BH]%14%15%16[BH]%17%18%19[CH]%20%10%15[CH]%10%15%17[BH]%173([BH]3%19%10[BH]%10%16%18[BH]59%14[BH]7%173%10)[Co]35798%12%20%15[BH]8%10%12[BH]%14%155[BH]5%163[BH]3%17%18[BH]%19%20%21[CH]78([CH]9%16%17%19)[BH]7%10%21[BH]8%18%20[BH]%1453[BH]%12%1578)cc2)cc1)[Co]12354%116%13[BH]467[BH]892[BH]2%101[BH]1%11%12[BH]%13%14%15[CH]34([CH]5%10%11%13)[BH]36%15[BH]4%12%14[BH]821[BH]7934.C1CCCO1.C1CCCO1
• Title of publication: Electron Accumulative Molecules.
• Authors of publication: Buades, Ana B.; Sanchez Arderiu, Víctor; Olid-Britos, David; Viñas, Clara; Sillanpää, Reijo; Haukka, Matti; Fontrodona, Xavier; Paradinas, Markos; Ocal, Carmen; Teixidor, Francesc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 12.2514 ± 0.0004 Å
• b: 17.1579 ± 0.0005 Å
• c: 13.0272 ± 0.0004 Å
• α: 90°
• β: 114.884 ± 0.001°
• γ: 90°
• Cell volume: 2484.19 ± 0.13 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• 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: 0.1279
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No