Information card for entry 2201080

Structure parameters

• Formula: C50 H70 Cl2 Hg2 N6 O16
• Calculated formula: C50 H62 Cl2 Hg2 N6 O16
• SMILES: O1C(=[O][Hg]231([N]1=Cc4cc(cc(C5=[N+](Cc6ccccc6)CCN5CC[N]5=Cc6cc(cc(C7=[N+](Cc8ccccc8)CCN7CC1)c6[OH][Hg]165(OC(=[O]1)C)[O]=C(O6)C)Cl)c4[OH]2)Cl)[O]=C(O3)C)C.C(C)O.O.O.OCC.O.O
• Title of publication: Unexpected ring contraction in a dinuclear mercury(II) complex of a pendant-arm macrocyclic complex
• Authors of publication: Suchada Chantrapromma; Hoong-Kun Fun; Anwar Usman; Chatchanok Karalai; Wanida Wongratchasee; Chanita Ponglimanont; Shaohua Gou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: m206 - m208
• a: 10.1376 ± 0.0001 Å
• b: 11.0131 ± 0.0002 Å
• c: 13.4833 ± 0.0002 Å
• α: 87.599 ± 0.001°
• β: 71.388 ± 0.001°
• γ: 79.135 ± 0.001°
• Cell volume: 1400.79 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.124
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.224
• Weighted residual factors for all reflections included in the refinement: 0.238
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes