Information card for entry 4333573

Structure parameters

• Common name: Au2[dpp-butane]2I2
• Formula: C56 H56 Au2 I2 P4
• Calculated formula: C56 H56 Au2 I2 P4
• SMILES: c1(ccccc1)[P]1(c2ccccc2)[Au]23[I][Au]([I]2)([P](c2ccccc2)(c2ccccc2)CCCC[P]3(c2ccccc2)c2ccccc2)[P](CCCC1)(c1ccccc1)c1ccccc1
• Title of publication: Crystallographic and Computational Studies of Luminescent, Binuclear Gold(I) Complexes, AuI2(Ph2P(CH2)nPPh2)2I2 (n= 3-6)
• Authors of publication: Sang Ho Lim; Jennifer C. Schmitt; Jason Shearer; Jianhua Jia; Marilyn M. Olmstead; James C. Fettinger; Alan L. Balch
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 823 - 831
• a: 10.124 ± 0.002 Å
• b: 18.692 ± 0.002 Å
• c: 15.574 ± 0.002 Å
• α: 90°
• β: 119.93 ± 0.005°
• γ: 90°
• Cell volume: 2554.1 ± 0.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0239
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections included in the refinement: 0.0409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No