Information card for entry 1517772

Structure parameters

• Formula: C64 H96 N2 O14 Pd S10
• Calculated formula: C64 H96 N2 O14 Pd S10
• SMILES: O1c2ccccc2OCCOCCOCCOCCOCC1.O1c2ccccc2OCCOCCOCCOCCOCC1.O=C(C)C.O=C(C)C.[NH3+]C12CC3CC(C1)CC(C3)C2.[NH3+]C12CC3CC(C1)CC(C2)C3.C12=C(S[Pd]3(S1)SC1=C(S3)SC(=S)S1)SC(=S)S2
• Title of publication: Crystal structure of a supramolecular cation salt (adamantylammonium+)2(benzo[18]crown-6)2[Pd(dmit)2]2-(acetone)2
• Authors of publication: Kazuya Kubo; Yin-Nan Yan; Shin-ichiro Noro; Tomoyuki Akutagawa; Takayoshi Nakamura
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 404
• Pages of publication: 206 - 209
• a: 22.7209 ± 0.0006 Å
• b: 11.2713 ± 0.0003 Å
• c: 28.7172 ± 0.0007 Å
• α: 90°
• β: 96.5229 ± 0.0008°
• γ: 90°
• Cell volume: 7306.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0763
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No