Information card for entry 7012336

Structure parameters

• Formula: C78 H80 N12 S8 Zn2
• Calculated formula: C78 H80 N12 S8 Zn2
• SMILES: S1[Zn]23([n]4ccccc4)[S]=C1N(Cc1ccc(C(c4ccc(CN(C5=[S][Zn]6([S]=C(N(Cc7ccc(C(c8ccc(CN(C(=[S]2)S3)Cc2ccccc2)[nH]8)(C)C)[nH]7)Cc2ccccc2)S6)(S5)[n]2ccccc2)Cc2ccccc2)[nH]4)(C)C)[nH]1)Cc1ccccc1.c1ccccn1.c1ccccn1
• Title of publication: Pyrrole-based metallo-macrocycles and cryptands
• Authors of publication: Beer, Paul D.; Cheetham, Andrew G.; Drew, Michael G. B.; Fox, O. Danny; Hayes, Elizabeth J.; Rolls, Toby D.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 4
• Pages of publication: 603
• a: 10.696 ± 0.015 Å
• b: 11.949 ± 0.015 Å
• c: 16.07 ± 0.02 Å
• α: 85.959 ± 0.01°
• β: 73.81 ± 0.01°
• γ: 79.748 ± 0.01°
• Cell volume: 1940 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1931
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No