Information card for entry 2200871

Structure parameters

• Common name: trimethoprim perchlorate
• Formula: C14 H19 Cl N4 O7
• Calculated formula: C14 H19 Cl N4 O7
• SMILES: Cl(=O)(=O)(=O)[O-].O(c1cc(Cc2c(nc([nH+]c2)N)N)cc(OC)c1OC)C
• Title of publication: Hydrogen-bonding patterns in trimethoprim perchlorate [trimethoprim = 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine]
• Authors of publication: Thomas Muthiah, Packianathan; Umadevi, Balakrishnan; Stanley, Nithianantham; Bocelli, Gabriele; Cantoni, Andrea
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o59 - o61
• a: 9.672 ± 0.002 Å
• b: 10.219 ± 0.001 Å
• c: 9.651 ± 0.002 Å
• α: 91.19 ± 0.01°
• β: 107.18 ± 0.01°
• γ: 72.44 ± 0.02°
• Cell volume: 866.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes