Information card for entry 7209577

Structure parameters

• Formula: C18 H18 N10 O2
• Calculated formula: C18 H18 N10 O2
• SMILES: O(c1c(cccc1)c1nc(nc(n1)N)N)c1ccc(cc1)c1nc(nc(n1)N)N.O
• Title of publication: Diaminotriazine substituted diphenyl ether: reversible structural transformation and solvent dependent solid state fluorescence
• Authors of publication: Anthony, Savarimuthu Philip; Varughese, Sunil
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 20
• Pages of publication: 4117
• a: 12.342 ± 0.003 Å
• b: 13.853 ± 0.003 Å
• c: 14.853 ± 0.003 Å
• α: 90°
• β: 101.91 ± 0.03°
• γ: 90°
• Cell volume: 2484.8 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2246
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No