Information card for entry 7030291

Structure parameters

• Common name: mercuryarsenide
• Formula: C72 H144 As14 Hg2 K4 N8 O24
• Calculated formula: C72 H144 As14 Hg2 K4 N8 O24
• SMILES: [As]12[As]3[As]4[As]([As]1[As][As]34)[Hg]2[Hg]1[As]2[As]3[As]1[As]1[As]2[As]1[As]3.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.C1C[N]23CC[O]4CC[O]5CC[N]67CC[O]8CC[O](CC2)[K]234578[O]1CC[O]2CC6
• 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: 14.029 ± 0.003 Å
• b: 21.253 ± 0.005 Å
• c: 43.06 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12839 ± 5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1198
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No