Information card for entry 7200669

Structure parameters

• Formula: C21 H25 Br Cl3 N3 O4
• Calculated formula: C21 H25 Br Cl3 N3 O4
• SMILES: Brc1ccc(c2cc(nc(c2)c2[nH+]cccc2)c2[nH+]cccc2)cc1.[Cl-].[Cl-].[Cl-].O.O.O.[OH3+]
• Title of publication: Phase-separated hydrogen-bonded chloride ion‒water‒oxonium ion sheets and protonated 4′-(4-bromophenyl)-2,2′:6′,2″-terpyridine stacks, and condensation products of 2-acetylpyridine and benzaldehydes revisited
• Authors of publication: Constable, Edwin C.; Zhang, Guoqi; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1014
• a: 7.3916 ± 0.0002 Å
• b: 28.455 ± 0.001 Å
• c: 12.1415 ± 0.0003 Å
• α: 90°
• β: 93.905 ± 0.002°
• γ: 90°
• Cell volume: 2547.77 ± 0.13 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 6
• 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: 0.064
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for all reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.0311
• Weighted residual factors for all reflections included in the refinement: 0.0311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0614
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No