Information card for entry 7200670

Structure parameters

• Formula: C36 H28 Br2 Cl3 N3 O3
• Calculated formula: C36 H28 Br2 Cl3 N3 O3
• 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: 16.8561 ± 0.0004 Å
• b: 53.1999 ± 0.0016 Å
• c: 15.49 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13890.5 ± 0.7 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0278
• Weighted residual factors for all reflections included in the refinement: 0.0267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0671
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No