Information card for entry 1505746

Structure parameters

• Formula: C39.5 H25.5 Mg N9.5 O
• Calculated formula: C39.5 H20.5 Mg N9.5 O
• Title of publication: Solid-state 25Mg NMR spectroscopic and computational studies of organic compounds. square-pyramidal magnesium(II) ions in aqua(magnesium) phthalocyanine and chlorophyll a.
• Authors of publication: Wong, Alan; Ida, Ramsey; Mo, Xin; Gan, Zhehong; Poh, Jennifer; Wu, Gang
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 33
• Pages of publication: 10084 - 10090
• a: 8.823 ± 0.003 Å
• b: 13.007 ± 0.005 Å
• c: 14.424 ± 0.006 Å
• α: 81.912 ± 0.006°
• β: 80.385 ± 0.006°
• γ: 74.07 ± 0.007°
• Cell volume: 1561.5 ± 1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2174
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.778
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No