Information card for entry 7228278

Structure parameters

• Formula: C60 H64 Hg2 I4 N12 O12
• Calculated formula: C60 H64 Hg2 I4 N12 O12
• SMILES: c1cc2cc[n]1[Hg]([n]1ccc(C(=O)N/N=C/c3c(OCCOc4c(/C=N/NC(=O)c5cc[n](cc5)[Hg](I)(I)[n]5ccc(C(=O)N/N=C/c6c(OCCOc7c(/C=N/NC2=O)cccc7)cccc6)cc5)cccc4)cccc3)cc1)(I)I.CO.OC.CO.CO
• 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: 11.0638 ± 0.0018 Å
• b: 12.0651 ± 0.0018 Å
• c: 14.522 ± 0.002 Å
• α: 72.328 ± 0.003°
• β: 69.217 ± 0.003°
• γ: 84.581 ± 0.003°
• Cell volume: 1726.6 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1038
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.2274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No