Information card for entry 8107250

Structure parameters

• Formula: C18 H20 Br2 Fe N5 O5
• Calculated formula: C18 H20 Br2 Fe N5 O5
• SMILES: Brc1c2O[Fe]345(Oc6c(cccc6Br)C=[N]3CC[NH2]4)[NH2]CC[N]5=Cc2ccc1.O=N(=O)[O-]
• Title of publication: {2-(((2-aminoethyl)imino)methyl)-6-bromophenolato-κ3 N,N′,O}iron(III) nitrate, C18H20Br2FeN5O5
• Authors of publication: Yu, Guojun; Yang, Jiao; Yang, Qiuling; Wu, Qiong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 5
• Pages of publication: 913 - 915
• a: 12.4534 ± 0.0003 Å
• b: 10.8106 ± 0.0003 Å
• c: 16.0339 ± 0.0004 Å
• α: 90°
• β: 94.045 ± 0.001°
• γ: 90°
• Cell volume: 2153.25 ± 0.1 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0393
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No