Information card for entry 7012337

Structure parameters

• Formula: C58 H68 N8 Ni2 O4 S8
• Calculated formula: C58 H60 N8 Ni2 O4 S8
• SMILES: [Ni]123[S]=C(S1)N(Cc1ccccc1)Cc1ccc([nH]1)C(C)(C)c1[nH]c(cc1)CN(C1=[S][Ni]4(S1)[S]=C(S4)N(Cc1ccc([nH]1)C(C)(C)c1ccc([nH]1)CN(Cc1ccccc1)C(=[S]2)S3)Cc1ccccc1)Cc1ccccc1.O.O.O.O
• 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: 12.996 ± 0.017 Å
• b: 16.75 ± 0.02 Å
• c: 17.05 ± 0.02 Å
• α: 68.672 ± 0.01°
• β: 83.409 ± 0.01°
• γ: 80.283 ± 0.01°
• Cell volume: 3402 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1638
• Residual factor for significantly intense reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.2479
• Weighted residual factors for all reflections included in the refinement: 0.2628
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No