Information card for entry 4308861

Structure parameters

• Formula: C16 H16 Hg N2 O2 S2
• Calculated formula: C16 H16 Hg N2 O2 S2
• SMILES: O=C(NC)c1c(S[Hg]Sc2ccccc2C(=O)NC)cccc1
• Title of publication: Relation between Intramolecular NH...S Hydrogen Bonds and Coordination Number in Mercury(II) Complexes with Carbamoylbenzenethiol Derivatives
• Authors of publication: Masahiro Kato; Kazunori Kojima; Taka-aki Okamura; Hitoshi Yamamoto; Takeshi Yamamura; Norikazu Ueyama
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 4037 - 4044
• a: 21.993 ± 0.005 Å
• b: 9.173 ± 0.005 Å
• c: 8.95 ± 0.005 Å
• α: 90°
• β: 104.09 ± 0.03°
• γ: 90°
• Cell volume: 1751.3 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No