Information card for entry 7007356

Structure parameters

• Common name: (6,9-(SMe2)2-arachno-B10H11-1-(6'-nido-B10H13))
• Formula: C4 H36 B20 S2
• Calculated formula: C4 H36 B20 S2
• SMILES: [S](C)(C)[BH]12[BH]345[B]678([BH]9%103[BH]3%116[BH]6%10([BH]259[H]6)[BH]3([S](C)C)[BH]28%11[BH]147[H]2)[B]1234[BH]567[BH]89%10[BH]%11%125[BH]5%138[BH]8%12([BH]27%11[H]4)[BH]25([BH]%10%13([BH]169[H]3)[H]2)[H]8
• Title of publication: Macropolyhedral boron-containing cluster chemistry. A synthetic approach via the auto-fusion of [6,9-(SMe2)2-arachno-B10H12].
• Authors of publication: Bould, Jonathan; Dörfler, Udo; Rath, Nigam P.; Barton, Lawrence; Kilner, Colin A.; Londesborough, Michael G. S.; Ormsby, Daniel L.; Kennedy, John D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 31
• Pages of publication: 3752 - 3765
• a: 7.0367 ± 0.0001 Å
• b: 32.4271 ± 0.0004 Å
• c: 10.5289 ± 0.0001 Å
• α: 90°
• β: 96.089 ± 0.001°
• γ: 90°
• Cell volume: 2388.93 ± 0.05 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1258
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No