Information card for entry 4347055

Structure parameters

• Formula: C6 H21 B11 N2 O2
• Calculated formula: C6 H21 B11 N2 O2
• SMILES: [C]1234([BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[B]5%1121C#N)C(=O)O.C[NH+](C)C
• Title of publication: Metal Complexes with Very Large Dipole Moments: the Anionic Carborane Nitriles 12-NC-CB11X11(-) (X = H, F, CH3) as Ligands on Pt(II) and Pd(II).
• Authors of publication: Šembera, Filip; Plutnar, Jan; Higelin, Alexander; Janoušek, Zbyněk; Císařová, Ivana; Michl, Josef
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 3797 - 3806
• a: 17.7138 ± 0.0007 Å
• b: 10.0954 ± 0.0004 Å
• c: 10.2647 ± 0.0004 Å
• α: 90°
• β: 121.089 ± 0.002°
• γ: 90°
• Cell volume: 1571.96 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No