Information card for entry 2244183

Structure parameters

• Common name: Clozapine <i>N</i>-oxide hemi(hydrochloride)
• Chemical name: 8-Chloro-11-(4-methyl-1-piperazinyl)-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>][1,4]diazepine <i>N</i>-oxide hemi(hydrochloride)
• Formula: C36 H39 Cl3 N8 O2
• Calculated formula: C36 H39 Cl3 N8 O2
• SMILES: Clc1cc2N=C(N3CC[N+](O)(CC3)C)c3c(Nc2cc1)cccc3.Clc1cc2N=C(N3CCN(=O)(CC3)C)c3c(Nc2cc1)cccc3.[Cl-]
• Title of publication: Synthesis and structure of clozapine <i>N</i>-oxide hemi(hydrochloride): an infinite hydrogen-bonded poly[<i>n</i>]catenane
• Authors of publication: van der Peet, Phillip L.; Joyce, Rohan D.; Ott, Holger; Marcuccio, Sebastian M.; White, Jonathan M.; Williams, Spencer J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 10
• a: 17.305 ± 0.002 Å
• b: 17.305 ± 0.002 Å
• c: 26.04 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7798 ± 2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.710757 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes