Information card for entry 7010583

Structure parameters

• Formula: C16 H43 B9 N4 W
• Calculated formula: C16 H43 B9 N4 W
• SMILES: [W]1234(=NC(C)(C)C)(=NC(C)(C)C)([NH]=C(NC(C)(C)C)C)[CH]567[CH]891[BH]1%107[BH]7%116[BH]625[BH]254[BH]439[BH]381[BH]1%10%11[BH]762[BH]5431
• Title of publication: Tungsten(VI) metallacarborane imido complexes; hydrogen bonding to a bent imido ligand in {W(NtBu)2[N(H)C(Me)NHtBu](C2B9H11)} †
• Authors of publication: Batsanov, Andrei S.; Goeta, Andrés E.; Howard, Judith A. K.; Hughes, Andrew K.; Johnson, Andrew L.; Wade, Ken
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 8
• Pages of publication: 1210
• a: 17.825 ± 0.003 Å
• b: 10.92 ± 0.002 Å
• c: 13.523 ± 0.003 Å
• α: 90°
• β: 95.333 ± 0.004°
• γ: 90°
• Cell volume: 2620.8 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0616
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No