Information card for entry 7024496

Structure parameters

• Formula: C42 H46 Fe2 Hg2 N2 S4
• Calculated formula: C42 H46 Fe2 Hg2 N2 S4
• SMILES: [Hg](c1ccccc1)SC(=S)N(C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)C(C)C
• 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: 7.4166 ± 0.0001 Å
• b: 23.7015 ± 0.0003 Å
• c: 11.9436 ± 0.0001 Å
• α: 90°
• β: 106.899 ± 0.001°
• γ: 90°
• Cell volume: 2008.84 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0575
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No