Information card for entry 8105325

Structure parameters

• Formula: C17 H16 Br2 Fe N5 O3
• Calculated formula: C17 H16 Br2 Fe N5 O3
• SMILES: Brc1cc2O[Fe]34(Oc5c(C=[N]4CCC[N]3=Cc2cc1)ccc(Br)c5)([OH2])N=N#N
• Title of publication: Crystal structure of aqua-azido-κ1 N-(6,6′-((propane-1,3-diylbis(azanylylidene))bis(methanylylidene))bis(3-bromophenolato)-κ4 N,N′,O,O′iron(III), C17H16Br2FeN5O3
• Authors of publication: Xiao, Jianchang; Zhou, Cun; Huang, Meifen; Tan, Hui; Wu, Qiong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 4
• Pages of publication: 903 - 904
• a: 11.9307 ± 0.0009 Å
• b: 14.8166 ± 0.0017 Å
• c: 22.923 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4052.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.2139
• Weighted residual factors for all reflections included in the refinement: 0.2497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No