Information card for entry 2004760

Structure parameters

• Common name: Bis(triphenylphosphine)iminiumnitrito(phthalocyaninato)zincate Hydrate
• Formula: C68 H48 N10 O3 P2 Zn
• Calculated formula: C68 H48 N10 O3 P2 Zn
• SMILES: [Zn]123(ON=O)n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1.O
• Title of publication: Bis(triphenylphosphine)iminium Nitrito(phthalocyaninato)zincate Hydrate
• Authors of publication: Assmann, B.; Sievertsen, S.; Homborg, H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 876 - 879
• a: 12.6439 ± 0.0015 Å
• b: 13.677 ± 0.002 Å
• c: 17.107 ± 0.003 Å
• α: 67.357 ± 0.01°
• β: 85.069 ± 0.012°
• γ: 86.429 ± 0.01°
• Cell volume: 2718.8 ± 0.7 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for all reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.0726
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No