Information card for entry 7012335

Structure parameters

• Formula: C28 H26 N2 Ni S4
• Calculated formula: C28 H26 N2 Ni S4
• SMILES: S1[Ni]2(S/C1=C(Cc1ccccc1)\Cc1ccc[nH]1)SC(=C(\Cc1ccccc1)Cc1ccc[nH]1)\S2
• 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: 6.294 ± 0.01 Å
• b: 10.323 ± 0.014 Å
• c: 10.909 ± 0.017 Å
• α: 100.747 ± 0.01°
• β: 93.284 ± 0.01°
• γ: 106.73 ± 0.01°
• Cell volume: 662.2 ± 1.7 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: 0.1552
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.2298
• Weighted residual factors for all reflections included in the refinement: 0.2688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No