Information card for entry 1512016

Structure parameters

• Formula: C36 H30 Fe I2 N6 O3
• Calculated formula: C36 H30 Fe I2 N6 O3
• SMILES: c1cc2ccc3c4c2[n](c1)[Fe]12([n]4ccc3)([n]3cccc4c3c3[n]2cccc3cc4)[n]2cccc3c2c2[n]1cccc2cc3.[I-].[I-].O.O.O
• Title of publication: Crystal structures, UV spectra of solid iodide anionic water clusters I(-)(H2O)(1-4), and electrochemical reaction of I(-)(H2O)(1-4) →I· + e(-)(H2O)(1-4).
• Authors of publication: Qiu, Yanxuan; Yang, Meng; Chen, Wenbin; Su, Yuzhi; Ouyang, Zhenjie; Yan, Hua; Gao, Feixian; Dong, Wen
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 19
• Pages of publication: 4051 - 4056
• a: 20.2533 ± 0.0009 Å
• b: 16.2649 ± 0.0007 Å
• c: 10.5531 ± 0.0005 Å
• α: 90°
• β: 103.911 ± 0.002°
• γ: 90°
• Cell volume: 3374.4 ± 0.3 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: 0.0234
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No