Information card for entry 4000967

Structure parameters

• Common name: (hexyl)2NPhThPhDCDHF (21)
• Formula: C38 H42 N4 O S
• Calculated formula: C38 H42 N4 O S
• SMILES: s1c(c2ccc(C3=C(C(OC3(C)C)=C(C#N)C#N)C#N)cc2)ccc1c1ccc(N(CCCCCC)CCCCCC)cc1
• Title of publication: Bright, Red Single-Molecule Emitters: Synthesis and Properties of Environmentally Sensitive Dicyanomethylenedihydrofuran (DCDHF) Fluorophores with Bisaromatic Conjugation.
• Authors of publication: Lu, Zhikuan; Liu, Na; Lord, Samuel J.; Bunge, Scott D.; Moerner, W. E.; Twieg, Robert J.
• Journal of publication: Chemistry of materials : a publication of the American Chemical Society
• Year of publication: 2009
• Journal volume: 21
• Journal issue: 5
• Pages of publication: 797
• a: 11.852 ± 0.002 Å
• b: 16.975 ± 0.004 Å
• c: 16.995 ± 0.003 Å
• α: 90°
• β: 103.695 ± 0.004°
• γ: 90°
• Cell volume: 3322 ± 1.1 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• 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: 0.1041
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No