Information card for entry 4000965

Structure parameters

• Common name: (hexyl)2NPhPhDCDHF (5)
• Formula: C34 H40 N4 O
• Calculated formula: C34 H40 N4 O
• SMILES: CCCCCCN(c1ccc(cc1)c1ccc(cc1)C1=C(C#N)C(=C(C#N)C#N)OC1(C)C)CCCCCC
• 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: 8.129 ± 0.003 Å
• b: 44.017 ± 0.018 Å
• c: 8.57 ± 0.004 Å
• α: 90°
• β: 94.802 ± 0.007°
• γ: 90°
• Cell volume: 3056 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1423
• Residual factor for significantly intense reflections: 0.1064
• Weighted residual factors for significantly intense reflections: 0.2672
• Weighted residual factors for all reflections included in the refinement: 0.2934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No