Information card for entry 7151553

Structure parameters

• Formula: C60 H91 N O35 Ru3 S4
• Calculated formula: C62 H81 N O35 Ru3 S4
• SMILES: C1[c]23[cH]4[cH]5[Ru]6789%10%11%1234([c]2(O)[c]9([cH]5%10)C[c]23[cH]4[cH]5[cH]9[c]%10(C[C@H]%13[C@@H]([C@@H](C[c]%14%15[cH]%16[cH]%17[cH]%18[c]%191[c]%14(O)[Ru]1%14%20%21%22%15%16%17%18%19[c]%15([cH]1[cH]%14[c]%20([cH]%21[cH]%22%15)C)C(C)C)CCC%13)O)[c]2(O)[Ru]12%13%14%153459%10[c]3([cH]1[cH]2[c]%13([cH]%14[cH]%153)C)C(C)C)[c]1([cH]%11[cH]%12[c]8([cH]7[cH]61)C)C(C)C.S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].C(#N)C.O.O.O.O.O.S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].O.O.O.O
• Title of publication: Factors influencing solvent adduct formation by calixarenes in the solid state.
• Authors of publication: Asfari, Zouhair; Bilyk, Alexander; Bond, Cameron; Harrowfield, Jack M.; Koutsantonis, George A.; Lengkeek, Nigel; Mocerino, Mauro; Skelton, Brian W.; Sobolev, Alexandre N.; Strano, Simon; Vicens, Jacques; White, Allan H.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 387 - 396
• a: 19.111 ± 0.002 Å
• b: 19.764 ± 0.002 Å
• c: 18.122 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6844.9 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections: 1.24
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No