Information card for entry 1564461

Structure parameters

• Formula: C40 H38 B2 Cd2 N8 O14 S2
• Calculated formula: C40 H38 B2 Cd2 N8 O14 S2
• SMILES: B(O)(O)O.c1cccc2[n]1[Cd]13([n]4ccccc4c4[n]1cccc4)([n]1c2cccc1)OS(=O)(=O)O[Cd]12([n]4ccccc4c4cccc[n]14)([n]1ccccc1c1[n]2cccc1)OS(=O)(=O)O3.B(O)(O)O
• Title of publication: Formation of oxidopolyborates in destruction of the [B11H14]‒ anion promoted by transition metals
• Authors of publication: Avdeeva, Varvara V.; Malinina, Elena A.; Vologzhanina, Anna V.; Sivaev, Igor B.; Kuznetsov, Nikolay T.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 509
• Pages of publication: 119693
• a: 9.068 ± 0.0002 Å
• b: 15.9682 ± 0.0003 Å
• c: 15.5111 ± 0.0003 Å
• α: 90°
• β: 105.816 ± 0.001°
• γ: 90°
• Cell volume: 2160.97 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No