Information card for entry 2019467

Structure parameters

• Chemical name: Tetrabutylammonium bromido(phthalocyaninato)manganese(II)
• Formula: C48 H52 Br Mn N9
• Calculated formula: C48 H52 Br Mn N9
• SMILES: Br[Mn]123[n]4c5N=c6n1c(=Nc1[n]3c(=Nc3n2c(N=c4c2c5cccc2)c2c3cccc2)c2c1cccc2)c1ccccc61.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: The molecular structure of high-spin (<i>S</i> = <b>5</b> øver <b>2</b>) manganese(II) phthalocyanine in tetrabutylammonium bromido(phthalocyaninato)manganese(II)
• Authors of publication: Konarev, Dmitri V.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Lyubovskaya, Rimma N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: 449 - 451
• a: 13.1149 ± 0.0003 Å
• b: 13.9114 ± 0.0003 Å
• c: 23.5614 ± 0.0007 Å
• α: 90°
• β: 96.207 ± 0.002°
• γ: 90°
• Cell volume: 4273.5 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No