Information card for entry 1546410

Structure parameters

• Chemical name: [Triaquahypodiphosphatocalcium](1,4,7,10,13,16-hexa?oxa?cyclo?octa?decane-?6)
• Formula: C6 H22 Ca O13 P2
• Calculated formula: C6 H22 Ca O13 P2
• Title of publication: Transition metal-free, visible-light mediated synthesis of 1,10-phenanthroline derived ligand systems
• Authors of publication: Edwards, Alyn C.; Geist, Andreas; Müllich, Udo; Sharrad, Clint A.; Pritchard, Robin G.; Whitehead, Roger C.; Harwood, Laurence M.
• Journal of publication: Chemical Communications
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 58
• Pages of publication: 8160 - 8163
• a: 7.1912 ± 0.0008 Å
• b: 28.323 ± 0.002 Å
• c: 9.0175 ± 0.001 Å
• α: 90°
• β: 110.259 ± 0.009°
• γ: 90°
• Cell volume: 1723 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No