Information card for entry 2203899

Structure parameters

• Formula: C48 H38 B Mn N10 O2
• Calculated formula: C48 H38 B Mn N10 O2
• SMILES: [Mn]123([OH2])([N]4=C5C=CC4=C(c4n3c(C(=C3[N]2=C(C(=c2n1c(=C5c1ccccc1)cc2)c1ccccc1)C=C3)c1ccccc1)cc4)c1ccccc1)[n]1cn[n](c1)[BH2]n1ncnc1.O
• Title of publication: Aqua[η^1^-dihydrobis(1,2,4-triazolyl)borato](5,10,15,20-<i>meso</i>-tetraphenylporphyrinato-κ^4^<i>N</i>)manganese(III) monohydrate
• Authors of publication: Huh, Seong; Youm, Kyong-Tae; Lough, Alan. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: m895 - m897
• a: 12.2498 ± 0.0002 Å
• b: 16.0805 ± 0.0005 Å
• c: 21.5391 ± 0.0006 Å
• α: 90°
• β: 96.944 ± 0.002°
• γ: 90°
• Cell volume: 4211.71 ± 0.19 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0805
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes