Information card for entry 2013071

Structure parameters

• Common name: 2,4-diamino-5-naphthalen-1-yl-3,5-diaza-1-azoniaspiro[5.5]undeca-1,3-diene Cl
• Chemical name: 2,4-Diamino-5-(1-naphthyl)-3,5-diaza-1-azoniaspiro[5.5]undeca-1,3-diene chloride
• Formula: C18 H22 Cl N5
• Calculated formula: C18 H22 Cl N5
• SMILES: C1(N)N=C(N)NC2([N+]=1c1cccc3c1cccc3)CCCCC2.[Cl-]
• Title of publication: 2,4-Diamino-5-(1-naphthyl)-3,5-diaza-1-azoniaspiro[5.5]undeca-1,3-diene chloride
• Authors of publication: Papandreou, Nikolaos C.; Makedonopoulou, Stella; Antoniadou-Vyza, Ekaterini A.; Mavridis, Irene M.; Hamodrakas, Stavros J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o730 - o732
• a: 24.862 ± 0.004 Å
• b: 7.3778 ± 0.0014 Å
• c: 19.633 ± 0.004 Å
• α: 90°
• β: 101.823 ± 0.006°
• γ: 90°
• Cell volume: 3524.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes