Information card for entry 7055704

Structure parameters

• Common name: 99290
• Formula: C45 H105 Ca I2 O5 P5
• Calculated formula: C45 H105 Ca I2 O5 P5
• SMILES: I[Ca]([O]=P(CCC)(CCC)CCC)([O]=P(CCC)(CCC)CCC)([O]=P(CCC)(CCC)CCC)([O]=P(CCC)(CCC)CCC)[O]=P(CCC)(CCC)CCC.[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: 13.0031 ± 0.0008 Å
• b: 17.628 ± 0.001 Å
• c: 28.16 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6454.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No