Information card for entry 7032779

Structure parameters

• Formula: C62 H42 F6 Fe N6 O8 S2
• Calculated formula: C62 H42 F6 Fe N6 O8 S2
• SMILES: [Fe]1234([n]5ccccc5c5cc(cc(c6cccc[n]26)[n]15)c1ccc(cc1)C#Cc1ccc(cc1)OC)[n]1ccccc1c1cc(cc(c2cccc[n]42)[n]31)c1ccc(cc1)C#Cc1ccc(cc1)OC.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Synthesis, structure and photophysical properties of a highly luminescent terpyridine-diphenylacetylene hybrid fluorophore and its metal complexes.
• Authors of publication: Ghosh, Biswa Nath; Topić, Filip; Sahoo, Prasit Kumar; Mal, Prasenjit; Linnera, Jarno; Kalenius, Elina; Tuononen, Heikki M.; Rissanen, Kari
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 1
• Pages of publication: 254 - 267
• a: 11.213 ± 0.0003 Å
• b: 13.354 ± 0.0004 Å
• c: 19.9336 ± 0.0007 Å
• α: 79.993 ± 0.0016°
• β: 87.9424 ± 0.0018°
• γ: 65.3545 ± 0.0016°
• Cell volume: 2669.42 ± 0.15 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No