Information card for entry 1519548

Structure parameters

• Formula: C31 H57 F12 N21 O18 S4 Zn2
• Calculated formula: C31 H57 F12 N21 O18 S4 Zn2
• SMILES: [Zn]12345[N](=C(C)C(C)=[N]1[N]1[Zn]67([N](=C(C=1C)C)N)([N](=C(C(C)=[N]6N)C)[N]3=C(C(C)=[N]2N)C)[N](=C(C(C)=[N]7N)C)[N]5=C(C(C)=[N]4N)C)N.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].CN(=O)=O.CN(=O)=O.CN(=O)=O
• Title of publication: C31H57F12N21O18S4Zn2
• Authors of publication: Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 984
• a: 12.0821 ± 0.0004 Å
• b: 12.956 ± 0.0004 Å
• c: 19.5478 ± 0.0008 Å
• α: 94.144 ± 0.002°
• β: 97.469 ± 0.002°
• γ: 107.855 ± 0.002°
• Cell volume: 2867.39 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1795
• Residual factor for significantly intense reflections: 0.1287
• Weighted residual factors for significantly intense reflections: 0.3726
• Weighted residual factors for all reflections included in the refinement: 0.4077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.504
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No