Information card for entry 7706010

Structure parameters

• Formula: C13 H10 Hg I2 N4 O3
• Calculated formula: C13 H10 Hg I2 N4 O3
• SMILES: c1cc(cc[n]1[Hg](I)I)C(=O)N/N=C/c1cc(ccc1)N(=O)=O
• Title of publication: On the importance of π-hole spodium bonding in tricoordinated Hg^II complexes.
• Authors of publication: Mahmoudi, Ghodrat; Masoudiasl, Ardavan; Babashkina, Maria G.; Frontera, Antonio; Doert, Thomas; White, Jonathan M.; Zangrando, Ennio; Zubkov, Fedor I.; Safin, Damir A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 48
• Pages of publication: 17547 - 17551
• a: 4.5942 ± 0.0001 Å
• b: 28.1575 ± 0.0009 Å
• c: 13.2262 ± 0.0003 Å
• α: 90°
• β: 93.104 ± 0.002°
• γ: 90°
• Cell volume: 1708.45 ± 0.08 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 1 K
• Number of distinct elements: 6
• 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: 0.0574
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No