Information card for entry 1513214

Structure parameters

• Formula: C20 H26 B10 Cu2 N4
• Calculated formula: C20 H26 B10 Cu2 N4
• SMILES: [Cu]124([n]5c(c6[n]4cccc6)cccc5)[BH]456[BH]7891[BH]1%104[BH]4%115[BH]5267[BH]23%11[BH]6%104[BH]7%1081[Cu]1([BH]36%10[BH]9527)[n]2ccccc2c2[n]1cccc2
• Title of publication: Theoretical QTAIM, ELI-D, and Hirshfeld Surface Analysis of the Cu-(H)B Interaction in [Cu2(bipy)2B10H10].
• Authors of publication: Vologzhanina, Anna V.; Korlyukov, Alexander A.; Avdeeva, Varvara V.; Polyakova, Irina N.; Malinina, Elena A.; Kuznetsov, Nikolai T.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 49
• Pages of publication: 13138 - 13150
• a: 15.5479 ± 0.0011 Å
• b: 10.6631 ± 0.0008 Å
• c: 14.845 ± 0.0011 Å
• α: 90°
• β: 101.674 ± 0.001°
• γ: 90°
• Cell volume: 2410.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No