Information card for entry 2013404

Structure parameters

• Chemical name: triiodo(3,5,7,8-tetra-tert-butyl-1,2,4λ^5^,6- tetraphosphatetracyclo[4.1.1.0^2,5^.0^7,8^]octan-4-one)gallium
• Formula: C20 H38 Ga I3 O P4
• Calculated formula: C20 H38 Ga I3 O P4
• SMILES: I[Ga](I)(I)O[P@@H+]1[C@H](P2P3[C@]4(P([C@@]12C(C)(C)C)[C@@]34C(C)(C)C)C(C)(C)C)C(C)(C)C.I[Ga](I)(I)O[P@H+]1[C@@H](P2P3[C@@]4(P([C@]12C(C)(C)C)[C@]34C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: The synthesis of phosphorus heterocycles from tetra-<i>tert</i>-butyltetraphosphacubane
• Authors of publication: Baker, Robert J.; Bettentrup, Helga; Jones, Cameron
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: m339 - m341
• a: 12.082 ± 0.002 Å
• b: 17.522 ± 0.004 Å
• c: 14.615 ± 0.003 Å
• α: 90°
• β: 101.47 ± 0.03°
• γ: 90°
• Cell volume: 3032.2 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes