Information card for entry 7055705

Structure parameters

• Formula: C90 H75 Ba I2 O5 P5
• Calculated formula: C90 H75 Ba I2 O5 P5
• SMILES: [Ba](I)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)[O]=P(c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
• Title of publication: Selective modification of the metal coordination environment in heavy alkaline‒earth iodide complexes
• Authors of publication: Fitts, Lacey S.; Bierschenk, Eric J.; Hanusa, Timothy P.; Rheingold, Arnold L.; Pink, Maren; Young, Victor G.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 10
• Pages of publication: 8229
• a: 12.1294 ± 0.0003 Å
• b: 14.6056 ± 0.0003 Å
• c: 22.7585 ± 0.0005 Å
• α: 90°
• β: 102.536 ± 0.001°
• γ: 90°
• Cell volume: 3935.71 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.0451
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No