Information card for entry 7052322

Structure parameters

• Formula: C86 H58 Cl6 Hg2 I4 N12
• Calculated formula: C86 H58 Cl6 Hg2 I4 N12
• SMILES: c1cc2=C3c4ccc([nH]4)C(=c4nc(C(=c5[nH]c(=C(c1n2)c1cc[n](cc1)[Hg](I)(I)[n]1ccc(C2=c6ccc(=C(c7nc(=C(c8[nH]c(C(=c9ccc2n9)c2cc[n](cc2)[Hg](I)(I)[n]2ccc3cc2)cc8)c2ccccc2)cc7)c2ccccc2)[nH]6)cc1)cc5)c1ccccc1)cc4)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Porphyrin based metallamacrocycles
• Authors of publication: Emmanuel Deiters; Véronique Bulach; Mir Wais Hosseini
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 9
• Pages of publication: 1289
• a: 9.8204 ± 0.0003 Å
• b: 12.4299 ± 0.0003 Å
• c: 17.7025 ± 0.0005 Å
• α: 86.592 ± 0.001°
• β: 75.992 ± 0.001°
• γ: 85.872 ± 0.001°
• Cell volume: 2089.21 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0685
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No