Information card for entry 7012207

Structure parameters

• Formula: C8 H21 B10 I Mo N2 O2
• Calculated formula: C8 H21 B10 I Mo N2 O2
• SMILES: [Mo]123456([C]789([B]%10%111([BH]1%122[BH]2%133[BH]347[BH]479[BH]98%11[BH]8%101[BH]1%12%13[BH]234[BH]7981)[N]16CCCCC1)[NH2]5)(I)(C#[O])C#[O]
• Title of publication: Synthesis and reactivity of icosahedral molybdenum-monocarbaborane complexes containing one or two intramolecular amino bridgesThe new compounds described herein are based upon closo-1-carba-2-molybdenadodecaborane fragments, and all bear boron-bound exopolyhedral substituents. It should be noted that, although they contain chiral centres, species here occur as racemates. Substitued boron atoms at positions 3, 7, 11 or 6 could equally be labeled 6, 11, 7 and 3, respectively. In each case the former is used, in accordance with IUPAC convention.
• Authors of publication: Du, Shaowu; Kautz, Jason A.; McGrath, Thomas D.; Stone, F. Gordon A.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 1
• Pages of publication: 46
• a: 15.322 ± 0.002 Å
• b: 14.112 ± 0.005 Å
• c: 16.893 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3652.7 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No