Information card for entry 7045230

Structure parameters

• Chemical name: 3',8'-bis(pyridine)-arachno-octaborano-[5',6':5,6]-nido-decaborane
• Formula: C5 H25 B18 N
• Calculated formula: C5 H25 B18 N
• SMILES: [BH]1234[BH]567[BH]891[BH]1%102[BH]2%119[BH]978[B]78%126([B]6%1335([BH]34%10[BH]12([H]%11)[H]3)[BH]127[BH]345[BH]781[BH]183[B]%127([BH]31[BH]58([BH]624[H]%13)[H]3)[n]1ccccc1)[H]9
• Title of publication: Substitution of the laser borane anti-B₁₈H₂₂ with pyridine: a structural and photophysical study of some unusually structured macropolyhedral boron hydrides.
• Authors of publication: Londesborough, Michael G. S.; Dolanský, Jiří; Jelínek, Tomáš; Kennedy, John D.; Císařová, Ivana; Kennedy, Robert D.; Roca-Sanjuán, Daniel; Francés-Monerris, Antonio; Lang, Kamil; Clegg, William
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 5
• Pages of publication: 1709 - 1725
• a: 9.7834 ± 0.0004 Å
• b: 15.4854 ± 0.0007 Å
• c: 12.5752 ± 0.0004 Å
• α: 90°
• β: 106.589 ± 0.002°
• γ: 90°
• Cell volume: 1825.84 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0658
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No