Information card for entry 7010573

Structure parameters

• Formula: C18 H19 N2 O1.5 S2
• Calculated formula: C18 H19 N2 O1.5 S2
• 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: 10.501 ± 0.002 Å
• b: 13.314 ± 0.003 Å
• c: 13.579 ± 0.005 Å
• α: 112.66 ± 0.03°
• β: 95.78 ± 0.04°
• γ: 101.85 ± 0.02°
• Cell volume: 1680.3 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No