Information card for entry 7228277

Structure parameters

• Formula: C48 H40 Hg4 I8 N16 O4
• Calculated formula: C48 H40 Hg4 I8 N16 O4
• SMILES: I[Hg]1(I)[n]2ccc(cc2)C(=O)N/N=C/c2ccc[n](c2)[Hg](I)(I)[n]2ccc(cc2)C(=O)NN=Cc2ccc[n](c2)[Hg](I)(I)[n]2ccc(cc2)C(=O)N/N=C/c2ccc[n](c2)[Hg](I)(I)[n]2ccc(cc2)C(=O)NN=Cc2ccc[n]1c2
• Title of publication: Molecular and crystalline architectures based on HgI2: from metallamacrocycles to coordination polymer
• Authors of publication: Mahmoudi, Ghodrat; Zangrando, Ennio; Bauza, Antonio; Maniukiewicz, Waldemar; Carballo, Rosa; Gurbanov, Atash V.; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 10.151 ± 0.01 Å
• b: 11.85 ± 0.02 Å
• c: 15.41 ± 0.018 Å
• α: 81.36 ± 0.14°
• β: 89.39 ± 0.09°
• γ: 87.3 ± 0.13°
• Cell volume: 1831 ± 4 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: 0.1762
• Residual factor for significantly intense reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.2366
• Weighted residual factors for all reflections included in the refinement: 0.271
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No