Information card for entry 7041803

Structure parameters

• Formula: C60 H90 Cl6 Hg3 N10 O8
• Calculated formula: C60 H90 Cl6 Hg3 N10 O8
• SMILES: C1C[NH]2CC[N]34CC[NH]5CC[N]1(Cc1ccc(OCCOCCOCCOc6ccc(C3)cc6)cc1)[Hg]245Cl.N#CC.Cl[Hg](Cl)([Cl-])[Cl-].C1C[NH]2CC[N]34CC[NH]5CC[N]1(Cc1ccc(OCCOCCOCCOc6ccc(C3)cc6)cc1)[Hg]245Cl.N#CC
• Title of publication: C-HCl(-) hydrogen bonds in solution and in the solid-state: HgCl2 complexes with cyclen-based cryptands.
• Authors of publication: Ikeda, Mari; Sah, Ajay Kumar; Iwase, Miki; Murashige, Rina; Ishi-I, Jun-Ichi; Hasegawa, Masatoshi; Kachi-Terajima, Chihiro; Park, Ki-Min; Kuwahara, Shunsuke; Habata, Yoichi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 3800 - 3804
• a: 43.064 ± 0.002 Å
• b: 9.2965 ± 0.0004 Å
• c: 17.5771 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7036.9 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.2036
• Weighted residual factors for all reflections included in the refinement: 0.2148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No