Information card for entry 7027147

Structure parameters

• Formula: C20 H21 B F4 N4 Ni O2 S4
• Calculated formula: C20 H21 B F4 N4 Ni O2 S4
• SMILES: [Ni]1234(N=C=S)[n]5c6ccc7c5c5[n]1c(ccc5cc7)C[S]2CC[S]3CC[S]4C6.[B](F)(F)(F)[F-].CN(=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: 15.606 ± 0.002 Å
• b: 12.2919 ± 0.0006 Å
• c: 13.671 ± 0.002 Å
• α: 90°
• β: 110.749 ± 0.013°
• γ: 90°
• Cell volume: 2452.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No