Information card for entry 7010582

Structure parameters

• Formula: C18 H39 B9 N2 O W
• Calculated formula: C18 H39 B9 N2 O W
• SMILES: [W]1234(Oc5c(cccc5C)C)(=NC(C)(C)C)(NC(C)(C)C)[CH]567[CH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]281[BH]179[BH]634[BH]5%1121
• 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: 11.053 ± 0.002 Å
• b: 11.859 ± 0.002 Å
• c: 20.074 ± 0.004 Å
• α: 90°
• β: 90.016 ± 0.004°
• γ: 90°
• Cell volume: 2631.3 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0252
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for all reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0365
• Goodness-of-fit parameter for all reflections: 1.145
• Goodness-of-fit parameter for significantly intense reflections: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No