Information card for entry 7108576

Structure parameters

• Common name: ICD-6
• Formula: C38 H24 N2
• Calculated formula: C38 H24 N2
• SMILES: Nc1c(C#Cc2c(C#Cc3ccc(C#Cc4ccccc4C#Cc4c(N)cccc4)cc3)cccc2)cccc1
• Title of publication: Chiroptical sensing of citronellal: systematic development of a stereodynamic probe using the concept of isostericity
• Authors of publication: Daniel P. Iwaniuk; Christian Wolf
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11226
• a: 9.8279 ± 0.0011 Å
• b: 4.9456 ± 0.0006 Å
• c: 27.487 ± 0.003 Å
• α: 90°
• β: 96.345 ± 0.001°
• γ: 90°
• Cell volume: 1327.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No