Information card for entry 4104865

Structure parameters

• Common name: eric01
• Chemical name: eric01
• Formula: C19 H17 N3 O
• Calculated formula: C19 H17 N3 O
• SMILES: O1C(=CC(C=C1C)=C(C#N)C#N)/C=C/c1ccc(N(C)C)cc1
• Title of publication: Triplet States of the Nonlinear Optical Chromophore DCM in Single Crystals of Potassium Hydrogen Phthalate and Their Relationship to Single-Molecule Dark States
• Authors of publication: Antonio Barbon; Eric D. Bott; Marina Brustolon; Marianna Fabris; Bart Kahr; Werner Kaminsky; Philip J. Reid; Susanna M. Wong; Kristin L. Wustholz; Roberto Zanré
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11548 - 11557
• a: 29.375 ± 0.0019 Å
• b: 15.1467 ± 0.0013 Å
• c: 7.5187 ± 0.0007 Å
• α: 90°
• β: 91.578 ± 0.007°
• γ: 90°
• Cell volume: 3344.1 ± 0.5 ų
• Cell temperature: 568 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2459
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No