Information card for entry 7200815

Structure parameters

• Formula: C29 H28 Fe N2 O6
• Calculated formula: C29 H28 Fe N2 O6
• Title of publication: Spontaneous resolution of chiral metal mandelates by stereochemical control
• Authors of publication: Hao, Hong-Qing; Liu, Wen-Ting; Tan, Wei; Lin, Zhuo-Jia; Tong, Ming-Liang
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 967
• a: 11.5654 ± 0.0008 Å
• b: 11.5654 ± 0.0008 Å
• c: 32.789 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3798.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 178
• Hermann-Mauguin space group symbol: P 61 2 2
• Hall space group symbol: P 61 2 (0 0 5)
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No