Information card for entry 2239605

Structure parameters

• Chemical name: 1,8-Diazabicyclo[5.4.0]undec-7-en-8-ium bromido(phthalocyaninato)zincate
• Formula: C41 H33 Br N10 Zn
• Calculated formula: C41 H33 Br N10 Zn
• SMILES: [Zn]123(Br)[n]4c5N=c6n3c(=Nc3[n]2c(=Nc2n1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61.N12CCC[NH+]=C1CCCCC2
• Title of publication: 1,8-Diazabicyclo[5.4.0]undec-7-en-8-ium bromido(phthalocyaninato)zincate
• Authors of publication: Przybył, Bartosz; Janczak, Jan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: m231 - m232
• a: 12.4336 ± 0.0008 Å
• b: 22.9278 ± 0.0016 Å
• c: 13.3267 ± 0.0009 Å
• α: 90°
• β: 113.266 ± 0.004°
• γ: 90°
• Cell volume: 3490.2 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1124
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes