Information card for entry 7010574

Structure parameters

• Formula: C18 H18 B Cl F4 N2 Ni O S2
• Calculated formula: C18 H18 B Cl F4 N2 Ni O S2
• SMILES: [Ni]1234(Cl)[S]5CC[O]2CC[S]1Cc1[n]4c2c(ccc4ccc([n]3c24)C5)cc1.[B](F)(F)(F)[F-]
• Title of publication: Conformationally locked pentadentate macrocycles containing the 1,10-phenanthroline unit. Synthesis and crystal structure of 5-oxa-2,8-dithia[9](2,9)-1,10-phenanthrolinophane (L) and its coordination properties to NiII, PdII, PtII, RhIII and RuII †
• Authors of publication: Arca, Massimiliano; Blake, Alexander J.; Casabò, Jaume; Demartin, Francesco; Devillanova, Francesco A.; Garau, Alessandra; Isaia, Francesco; Lippolis, Vito; Kivekas, Raikko; Muns, Vicent; Schröder, Martin; Verani, Gaetano
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 8
• Pages of publication: 1180
• a: 13.73 ± 0.002 Å
• b: 13.853 ± 0.003 Å
• c: 10.593 ± 0.002 Å
• α: 90°
• β: 101.97 ± 0.02°
• γ: 90°
• Cell volume: 1971 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• 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: 0.0678
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No