Information card for entry 7007358

Structure parameters

• Common name: [5-(SMe2)-4-(2'-nido-B10H13)-nido-B10H11]
• Formula: C2 H30 B20 S
• Calculated formula: C2 H30 B20 S
• SMILES: [BH]1234[BH]567[BH]891[B]1%102([BH]2%119[BH]978[BH]6([B]35([S](C)C)[BH]34%10[BH]1%11([H]2)[H]3)[H]9)[B]1234[BH]567[BH]891[BH]1%105[BH]5%119[BH]948[BH]43([BH]26([H]4)[BH]27%10[BH]1%11([H]5)[H]2)[H]9
• 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: 6.9622 ± 0.0002 Å
• b: 26.4999 ± 0.0006 Å
• c: 10.6444 ± 0.0003 Å
• α: 90°
• β: 96.654 ± 0.001°
• γ: 90°
• Cell volume: 1950.64 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No