Information card for entry 7228274

Structure parameters

• Formula: C32 H40 Hg2 I4 N4 O4
• Calculated formula: C32 H40 Hg2 I4 N4 O4
• SMILES: c12ccccc2[NH2][Hg](I)(I)[NH2]c2c(OCCCCOc3c(cccc3)[NH2][Hg](I)(I)[NH2]c3c(OCCCCO1)cccc3)cccc2
• 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: 14.1519 ± 0.0003 Å
• b: 17.9729 ± 0.0004 Å
• c: 8.0831 ± 0.0002 Å
• α: 90°
• β: 97.051 ± 0.002°
• γ: 90°
• Cell volume: 2040.39 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No