Information card for entry 1568822

Structure parameters

• Formula: C12 H13 N O2
• Calculated formula: C12 H13 N O2
• SMILES: OC(C#CC#Cc1ccncc1)(C)C.O
• Title of publication: Exploring relationships between chemical structure and molecular conductance: from α,ω-functionalised oligoynes to molecular circuits.
• Authors of publication: Gorenskaia, Elena; Potter, Jarred; Korb, Marcus; Lambert, Colin; Low, Paul J.
• Journal of publication: Nanoscale
• Year of publication: 2023
• Journal volume: 15
• Journal issue: 25
• Pages of publication: 10573 - 10583
• a: 7.8154 ± 0.0001 Å
• b: 6.0042 ± 0.0001 Å
• c: 24.4944 ± 0.0004 Å
• α: 90°
• β: 98.117 ± 0.002°
• γ: 90°
• Cell volume: 1137.89 ± 0.03 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• 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: 0.0371
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No