Information card for entry 7020340

Structure parameters

• Formula: C17 H24 Cl3 In N O6 P
• Calculated formula: C17 H24 Cl3 In N O6 P
• SMILES: [In](Cl)(Cl)(Cl)([O]=P(OCC)(OCC)CN1C(=O)c2ccccc2C1=O)[O]1CCCC1
• Title of publication: Synthesis and structures of a pentanuclear Al(III) phosphonate cage, an In(III) phosphonate polymer, and coordination compounds of the corresponding phosphonate ester with GaI3 and InCl3.
• Authors of publication: Richards, Anne F.; Beavers, Christine M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 37
• Pages of publication: 11305 - 11310
• a: 7.9265 ± 0.0003 Å
• b: 8.0262 ± 0.0003 Å
• c: 21.3673 ± 0.0009 Å
• α: 99.131 ± 0.004°
• β: 92.125 ± 0.003°
• γ: 117.475 ± 0.004°
• Cell volume: 1181.3 ± 0.09 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 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: 0.0452
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No