Information card for entry 7027145

Structure parameters

• Formula: C23 H23 B2 F8 N3 Ni S3
• Calculated formula: C23 H23 B2 F8 N3 Ni S3
• SMILES: [Ni]1234([S]5Cc6[n]4c4c(cc6)ccc6ccc([n]3c46)C[S]1CC[S]2CC5)[n]1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 10.27 ± 0.02 Å
• b: 13.5 ± 0.02 Å
• c: 18.27 ± 0.02 Å
• α: 90°
• β: 90.27 ± 0.13°
• γ: 90°
• Cell volume: 2533 ± 7 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1481
• Residual factor for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections: 0.3629
• Weighted residual factors for significantly intense reflections: 0.2975
• Goodness-of-fit parameter for all reflections: 1.066
• Goodness-of-fit parameter for significantly intense reflections: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No