Information card for entry 4338128

Structure parameters

• Formula: C25 H27 Cl2 Hg N O10 S3
• Calculated formula: C25 H27 Cl2 Hg N O10 S3
• SMILES: O=Cl1(=[O][Hg]23456([S]7CC[S]2CC[S]3Cc2c([O]5Cc3[n]6c(C[O]4c4c(cccc4)C7)ccc3)cccc2)(O1)OCl(=O)(=O)=O)=O
• Title of publication: Cooperative Effect of Anion and Mole Ratio on the Coordination Modes of an NO2S3-Donor Macrocycle.
• Authors of publication: Lee, Hyeong-Hwan; Park, In-Hyeok; Lee, Shim Sung
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 4763 - 4769
• a: 12.2583 ± 0.0003 Å
• b: 13.5867 ± 0.0003 Å
• c: 16.9143 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2817.07 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No