Information card for entry 7200671

Structure parameters

• Formula: C37 H27 N5 O3
• Calculated formula: C37 H27 N5 O3
• SMILES: O[C@@]1([C@@H]([C@H]([C@H]([C@H](C1)c1ccc(C#N)cc1)C(=O)c1ncccc1)c1ccc(C#N)cc1)C(=O)c1ncccc1)c1ncccc1.O[C@]1([C@H]([C@@H]([C@@H]([C@@H](C1)c1ccc(C#N)cc1)C(=O)c1ncccc1)c1ccc(C#N)cc1)C(=O)c1ncccc1)c1ncccc1
• 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: 9.8089 ± 0.0004 Å
• b: 11.1946 ± 0.0004 Å
• c: 14.5862 ± 0.0006 Å
• α: 71.544 ± 0.002°
• β: 88.809 ± 0.002°
• γ: 80.093 ± 0.002°
• Cell volume: 1495.66 ± 0.1 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No