Information card for entry 4347053

Structure parameters

• Chemical name: The contribution of THF was removed from diffraction pattern due its disorder.
• Formula: C16 H52 B22 N2 P2 Pd
• Calculated formula: C16 H52 B22 N2 P2 Pd
• SMILES: C(C)[P](CC)(CC)[Pd]([N]#C[BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]2%12([BH]158%11)[BH]14%16[BH]24%15[CH]9%13%14[BH]6%102[BH]3714)([N]#C[BH]1234[BH]567[BH]89%10[BH]%11%125[BH]5%13%14[BH]%15%16%17[BH]%188([BH]169[BH]3%15%18[BH]4%13%16[BH]27%115)[CH]%10%12%14%17)[P](CC)(CC)CC
• 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: 16.8903 ± 0.0007 Å
• b: 16.0202 ± 0.0006 Å
• c: 17.4942 ± 0.0006 Å
• α: 90°
• β: 112.493 ± 0.002°
• γ: 90°
• Cell volume: 4373.6 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No