Information card for entry 4338129

Structure parameters

• Formula: C25 H27 Br2 Hg N O2 S3
• Calculated formula: C25 H27 Br2 Hg N O2 S3
• SMILES: [Hg]1(Br)(Br)[S]2CC[S]1Cc1c(OCc3nc(COc4c(cccc4)CSCC2)ccc3)cccc1
• 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: 4.9569 ± 0.0004 Å
• b: 25.526 ± 0.002 Å
• c: 21.0651 ± 0.0016 Å
• α: 90°
• β: 93.611 ± 0.004°
• γ: 90°
• Cell volume: 2660.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No