Information card for entry 4321954

Structure parameters

• Common name: [12]mercuracarborand-4 . 2 K-18-crown-6 . 2 NO~3~ . 2 H~2~O . 1 (CH~3~)~2~C=O
• Formula: C35 H98 B40 Hg4 K2 N2 O21
• Calculated formula: C35 H95 B40 Hg4 K2 N2 O21
• SMILES: [Hg]1[C]2345[C]678([Hg][C]9%10%11%12[C]%13%14%15([Hg][C]%16%17%18%19[C]%20%21%22([Hg]([C]%23%24%25%26[C]%27%28%291[BH]1%30%23[BH]%23%31%24[BH]%24%32%25[BH]%25%26%27[BH]%26%27%32[BH]%32%31%24[BH]%24%30%23[BH]%23%281[BH]%29%25%26[BH]%27%32%24%23)ON(=O)=O)[BH]1%23%16[BH]%16%24%17[BH]%17%25%18[BH]%18%19%20[BH]%19%20%25[BH]%25%24%17[BH]%17%23%16[BH]%16%211[BH]%22%18%19[BH]%20%25%17%16)[BH]1%169[BH]9%17%10[BH]%10%18%11[BH]%11%12%13[BH]%12%13%18[BH]%18%17%10[BH]%10%169[BH]9%141[BH]%15%11%12[BH]%13%18%109)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.N(=O)(=O)[O-].[OH-].O.C(=O)(C)C
• Title of publication: Molecular Aggregates of Nitrate Ion with the Tetravalent Lewis Acid Host 12-Mercuracarborand-4: Novel Trihapto Coordination of NO3-
• Authors of publication: Alfred A. Zinn; Carolyn B. Knobler; David E. Harwell; M. Frederick Hawthorne
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 2227 - 2230
• a: 21.9919 ± 0.0009 Å
• b: 16.4156 ± 0.0007 Å
• c: 23.3225 ± 0.001 Å
• α: 90°
• β: 95.36 ± 0.0001°
• γ: 90°
• Cell volume: 8382.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2134
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections: 0.2837
• Weighted residual factors for significantly intense reflections: 0.192
• Goodness-of-fit parameter for all reflections: 1.12
• Goodness-of-fit parameter for significantly intense reflections: 1.361
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No