Information card for entry 7240912

Structure parameters

• Formula: C12 H9 Hg I3 N2 O
• Calculated formula: C12 H9 Hg I3 N2 O
• Title of publication: The combination of halogen and hydrogen bonding: a versatile tool in coordination chemistry
• Authors of publication: Uriel Rubio, Santiago; González, Lucía; Graus, Sara; Tejedor, Rosa María; Chantapally, Anjana; Serrano, Jose Luis
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 4.303 ± 0.0012 Å
• b: 14.824 ± 0.005 Å
• c: 25.84 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1648.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0666
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No