Information card for entry 2225054

Structure parameters

• Chemical name: 4,7-Phenanthrolinium perchlorate‒5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7(4<i>H</i>)-one‒ water (1/1/2)
• Formula: C18 H19 Cl N6 O7
• Calculated formula: C18 H19 Cl N6 O7
• SMILES: Cl(=O)(=O)(=O)[O-].n1cnc2[nH]c(C)cc(=O)n12.c1c2c([nH+]cc1)ccc1ncccc21.O.O
• Title of publication: 4,7-Phenanthrolinium perchlorate‒5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7(4<i>H</i>)-one‒water (1/1/2)
• Authors of publication: Caballero, Ana B.; Quirós, Miguel; Salas, Juan M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o459 - o460
• a: 8.6082 ± 0.0008 Å
• b: 14.7723 ± 0.0014 Å
• c: 16.8079 ± 0.0017 Å
• α: 90°
• β: 104.609 ± 0.002°
• γ: 90°
• Cell volume: 2068.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.068
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes