Information card for entry 7027143

Structure parameters

• Formula: C18 H22 Cl2 N2 Ni O10 S3
• Calculated formula: C18 H22 Cl2 N2 Ni O10 S3
• SMILES: [Ni]1234([S]5Cc6[n]3c3c(cc6)ccc6c3[n]4c(cc6)C[S]1CC[S]2CC5)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Mixed aza‒thia crowns containing the 1,10-phenanthroline sub-unit. Substitution reactions in [NiL(MeCN)][BF4]2 {L = 2,5,8-trithia[9](2,9)-1,10-phenanthrolinophane} †
• Authors of publication: Blake, Alexander J.; Casabò, Jaume; Devillanova, Francesco A.; Escriche, Lluis; Garau, Alessandra; Isaia, Francesco; Lippolis, Vito; Kivekas, Raikko; Muns, Vincens; Schröder, Martin; Sillanpää, Reijo; Verani, Gaetano
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 7
• Pages of publication: 1085
• a: 15.83 ± 0.002 Å
• b: 22.432 ± 0.002 Å
• c: 14.249 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5059.8 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1724
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections: 0.1692
• Weighted residual factors for significantly intense reflections: 0.117
• Goodness-of-fit parameter for all reflections: 1.056
• Goodness-of-fit parameter for significantly intense reflections: 1.171
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No