Information card for entry 2222313

Structure parameters

• Chemical name: Aquaazido{2,2'-[<i>o</i>- phenylenebis(nitrilomethylidyne)]diphenolato}manganese(III) hemihydrate
• Formula: C20 H17 Mn N5 O3.5
• Calculated formula: C20 H17 Mn N5 O3.5
• SMILES: [Mn]123([N](c4c(cccc4)[N]1=Cc1c(cccc1)O2)=Cc1ccccc1O3)(N=N#N)[OH2].O
• Title of publication: Aquaazido{2,2'-[<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenolato}manganese(III) hemihydrate
• Authors of publication: Zhang, Xiutang; Wei, Peihai; Li, Bin; Wu, Chunyong; Hu, Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: m707
• a: 25.1 ± 0.01 Å
• b: 11.478 ± 0.005 Å
• c: 12.599 ± 0.005 Å
• α: 90°
• β: 94.175 ± 0.003°
• γ: 90°
• Cell volume: 3620 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes