Information card for entry 4515921

Structure parameters

• Formula: C37 H42 Hg4 N15 O13
• Calculated formula: C37 H42 Hg4 N15 O13
• SMILES: c1cc[n]2c(C3O[Hg]45([N]6=C(c7nccc[n]47)[Hg]47[N]8=C(O[Hg]9([n]%10cccnc%10C(=[N]89)[Hg]27([N]=36)[O]=CN(C)C)(OC(=O)C)OC(=O)C)c2[n]4cccn2)(OC(=O)C)OC(=[O]5)C)n1.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: Tetrazine-Based Ligand Transformation Driving Metal-Metal Bond and Mixed-Valence Hg^I/Hg^II.
• Authors of publication: Lemes, Maykon A.; Stein, Hilarie N.; Gabidullin, Bulat; Steinmann, Stephan N.; Murugesu, Muralee
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 10273 - 10277
• a: 13.3372 ± 0.0011 Å
• b: 13.4107 ± 0.0011 Å
• c: 15.8542 ± 0.0013 Å
• α: 66.936 ± 0.001°
• β: 65.477 ± 0.001°
• γ: 73.256 ± 0.001°
• Cell volume: 2346.9 ± 0.3 ų
• Cell temperature: 201 ± 2 K
• Ambient diffraction temperature: 201 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No