Information card for entry 4021415

Structure parameters

• Formula: C29 H24 N4 O3
• Calculated formula: C29 H24 N4 O3
• SMILES: N12c3ccccc3C(C1(Oc1ccc(cc1C2)N=Nc1ccc(cc1)N(=O)=O)c1ccccc1)(C)C
• Title of publication: Chromogenic Oxazines for Cyanide Detection
• Authors of publication: Massimiliano Tomasulo; Salvatore Sortino; Andrew J. P. White; Françisco M. Raymo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 744 - 753
• a: 8.7976 ± 0.0012 Å
• b: 18.011 ± 0.006 Å
• c: 15.68 ± 0.004 Å
• α: 90°
• β: 104.74 ± 0.02°
• γ: 90°
• Cell volume: 2402.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No