Information card for entry 7030292

Structure parameters

• Common name: mercuryarsenide
• Formula: C54 H108 As15 Hg K3 N6 O18
• Calculated formula: C54 H108 As15 Hg K3 N6 O18
• SMILES: [As]12[As]3[As][As]4[As]1[As]4[As]3[As]1[As]3[As]4[As][As]5[As]([As]4[Hg]21)[As]35.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[K]2356781.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[K]2356781.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[K]2356781
• Title of publication: Synthesis, structure and band gap energy of covalently linked cluster-assembled materials.
• Authors of publication: Mandal, Sukhendu; Reber, Arthur C.; Qian, Meichun; Liu, Ran; Saavedra, Hector M.; Sen, Saikat; Weiss, Paul S.; Khanna, Shiv N.; Sen, Ayusman
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 40
• Pages of publication: 12365 - 12377
• a: 15.5222 ± 0.0016 Å
• b: 17.3914 ± 0.0018 Å
• c: 17.707 ± 0.0018 Å
• α: 84.039 ± 0.002°
• β: 86.608 ± 0.002°
• γ: 84.539 ± 0.002°
• Cell volume: 4726.8 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No