Information card for entry 7242278

Structure parameters

• Formula: C14 H16 Cl Fe Hg N O S2
• Calculated formula: C14 H16 Cl Fe Hg N O S2
• Title of publication: Ferrocene decorated unusual mercury(ii) dithiocarbamate coordination polymers: crystallographic and computational studies
• Authors of publication: Singh, Amita; Singh, Ayushi; Singh, Suryabhan; Kociok-Köhn, Gabriele; Muddassir, Mohd.; Kumar, Abhinav
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 12
• Pages of publication: 2414 - 2423
• a: 7.3602 ± 0.0003 Å
• b: 10.9308 ± 0.0003 Å
• c: 20.5402 ± 0.0008 Å
• α: 90°
• β: 97.231 ± 0.003°
• γ: 90°
• Cell volume: 1639.38 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No