Information card for entry 4500606

Structure parameters

• Formula: C40 H22 I2 Mn2 N4 O8
• Calculated formula: C40 H22 I2 Mn2 N4 O8
• Title of publication: Halogen Bonding in the Assembly of Coordination Polymers Based on 5-Iodo-Isophthalic Acid
• Authors of publication: Zang, Shuang-Quan; Fan, Ya-Juan; Li, Jia-Bin; Hou, Hong-Wei; Mak, Thomas C. W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 3395
• a: 10.247 ± 0.002 Å
• b: 14.609 ± 0.003 Å
• c: 26.348 ± 0.007 Å
• α: 90°
• β: 109.29 ± 0.03°
• γ: 90°
• Cell volume: 3722.8 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No