Information card for entry 7706663

Structure parameters

• Chemical name: 2,5-bis(3-pyridylethynyl)thiophene
• Formula: C18 H10 N2 S
• Calculated formula: C18 H10 N2 S
• SMILES: c1c(cccn1)C#Cc1ccc(C#Cc2cccnc2)s1
• Title of publication: First example of solid-state luminescent borasiloxane-based chiral helices assembled through N-B bonds.
• Authors of publication: Podda, Enrico; Coles, Simon J.; Horton, Peter N.; Lickiss, Paul D.; Bull, Okpara S.; Orton, James B.; Pintus, Anna; Pugh, David; Carla Aragoni, M.; Davies, Robert P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 3782 - 3785
• a: 34.6428 ± 0.0011 Å
• b: 7.5712 ± 0.0002 Å
• c: 10.6915 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2804.25 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1914
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No