Information card for entry 4000966

Structure parameters

• Common name: (hexyl)2NThPhDCDHF (6)
• Formula: C32 H38 N4 O S
• Calculated formula: C32 H38 N4 O S
• SMILES: N(CCCCCC)(CCCCCC)c1sc(cc1)c1ccc(cc1)C1=C(C(OC1(C)C)=C(C#N)C#N)C#N
• 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: 8.5644 ± 0.0012 Å
• b: 11.8532 ± 0.0017 Å
• c: 15.018 ± 0.002 Å
• α: 77.957 ± 0.002°
• β: 83.968 ± 0.002°
• γ: 74.803 ± 0.002°
• Cell volume: 1436.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.766
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No