Information card for entry 4113817

Structure parameters

• Formula: C54 H108 As8 Cr N6 Na3 O18
• Calculated formula: C54 H108 As8 Cr N6 Na3 O18
• SMILES: [As]12[As]3[As]4[As]5[As]6[As]7[As]8[As]1[Cr]2345678.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[Na]2356781.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O](CC[O]1CC4)[Na]1235678.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[Na]2356781
• Title of publication: Controlled Aggregation of ME8n- Binary Anions (M = Cr, Mo; E = As, Sb) into One-Dimensional Arrays: Structures, Magnetism and Spectroscopy
• Authors of publication: Banu Kesanli; James Fettinger; Bryan Eichhorn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 7367 - 7376
• a: 13.9526 ± 0.0005 Å
• b: 16.2725 ± 0.0005 Å
• c: 16.4417 ± 0.0006 Å
• α: 90.233 ± 0.001°
• β: 94.48 ± 0.001°
• γ: 97.403 ± 0.001°
• Cell volume: 3690.2 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0533
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No