Information card for entry 2241005

Structure parameters

• Chemical name: Bis[(phenylmethanamine-κ<i>N</i>)(phthalocyaninato-κ^4^<i>N</i>)zinc] phenylmethanamine trisolvate
• Formula: C99 H77 N21 Zn2
• Calculated formula: C99 H77 N21 Zn2
• SMILES: [Zn]123(n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61)[NH2]Cc1ccccc1.[Zn]123(n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61)[NH2]Cc1ccccc1.NCc1ccccc1.NCc1ccccc1.NCc1ccccc1
• Title of publication: Crystal structure of bis[(phenylmethanamine-κ<i>N</i>)(phthalocyaninato-κ^4^<i>N</i>)zinc] phenylmethanamine trisolvate
• Authors of publication: Shamsudin, Norzianah; Tan, Ai Ling; Wimmer, Franz L.; Young, David J.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: 1026 - 1031
• a: 12.3444 ± 0.0001 Å
• b: 22.7302 ± 0.0001 Å
• c: 28.214 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7916.59 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes