Information card for entry 1506818

Structure parameters

• Formula: C9 H7 N4 O1.5
• Calculated formula: C9 H7 N4 O1.5
• SMILES: o1c(ccc1)/C=N/C(=C(\N)C#N)C#N.O
• Title of publication: Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials†
• Authors of publication: Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V.
• Journal of publication: The Journal of Physical Chemistry B
• Year of publication: 2004
• Journal volume: 108
• Journal issue: 25
• Pages of publication: 8531
• a: 24.447 ± 0.005 Å
• b: 40.453 ± 0.008 Å
• c: 3.815 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3772.9 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No