Information card for entry 4115676

Structure parameters

• Common name: PPN [B-hexamethyl 9-mercuracarborand-3]2.Cl
• Formula: C60 H114 B60 Cl Hg6 N P2
• Calculated formula: C60 H114 B60 Cl Hg6 N P2
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[C]%14379[C]34%11([BH]471[BH]125[B]268(C)[BH]5%10%12[BH]%1334[B]7125C)[Hg][C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%12%10[B]%1091([BH]158[BH]586[BH]23([B]%12%1015C)[C]47%118[Hg][C]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%151([C]37%10%12[Hg]%14)[BH]13%13[B]79%11([BH]968[BH]625[BH]4%151[B]3796C)C)C.[BH]1234[BH]567[BH]892[BH]2%101[C]1%11%124[C]435([Hg][C]35%13%14[BH]%15%16%17[BH]%18%193[BH]3%205[BH]5%21%13[BH]%13%22%20[B]%20%193([BH]3%15%18[BH]%15%18%16[BH]5%13([B]%22%203%15C)[C]%14%17%21%18[Hg][C]35%13%14[BH]%15%16%17[BH]%18%193[BH]3%205[BH]5%21%13[C]%13%14%17([Hg]1)[BH]1%14%15[BH]%15%16%18[B]%16%193([B]3%14%15([BH]%205%16[BH]%21%1313)C)C)C)[BH]136[BH]5%114[BH]463[B]781([B]9%106([BH]2%1254)C)C.c1(ccccc1)P(c1ccccc1)(c1ccccc1)=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• Title of publication: Octahedral Coordination of Halide Ions (I-, Br-, Cl-) Sandwich Bonded with Tridentate Mercuracarborand-3 Receptors
• Authors of publication: Hans Lee; Carolyn B. Knobler; M. Frederick Hawthorne
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 8543 - 8549
• a: 37.267 ± 0.015 Å
• b: 29.254 ± 0.012 Å
• c: 10.99 ± 0.004 Å
• α: 90°
• β: 100.659 ± 0.007°
• γ: 90°
• Cell volume: 11775 ± 8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.1437
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.2206
• Weighted residual factors for all reflections included in the refinement: 0.2545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No