Information card for entry 7024498

Structure parameters

• Formula: C50 H55 Fe2 Hg2 N2 O S4
• Calculated formula: C44 H40 Fe2 Hg2 N2 S4
• SMILES: [Hg]1([S]=C(S1)N(C[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)Cc1cccc(c1)CN(C1=[S][Hg](S1)c1ccccc1)C[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)c1ccccc1
• Title of publication: Syntheses, crystal, photoluminescence and electrochemical investigation of some new phenylmercury(II) dithiocarbamate complexes involving ferrocene.
• Authors of publication: Singh, Nanhai; Kumar, Abhinav; Prasad, Rajendra; Molloy, Kieran C.; Mahon, Mary F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 10
• Pages of publication: 2667 - 2675
• a: 16.112 ± 0.0006 Å
• b: 8.155 ± 0.0002 Å
• c: 33.888 ± 0.0012 Å
• α: 90°
• β: 92.104 ± 0.001°
• γ: 90°
• Cell volume: 4449.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No