Information card for entry 2204039

Structure parameters

• Chemical name: 2,6-bis[bis(2-pyridyl)hydroxymethyl]pyridine
• Formula: C27 H21 N5 O2
• Calculated formula: C27 H21 N5 O2
• SMILES: OC(c1ccccn1)(c1ccccn1)c1cccc(n1)C(c1ccccn1)(c1ccccn1)O
• Title of publication: 2,6-Bis[bis(2-pyridyl)hydroxymethyl]pyridine
• Authors of publication: Görlitz, Jessica J.; Nielsen, Pia; Toftlund, Hans; Bond, Andrew D.
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1318 - o1319
• a: 15.0847 ± 0.0012 Å
• b: 7.6587 ± 0.0006 Å
• c: 18.4907 ± 0.0015 Å
• α: 90°
• β: 92.216 ± 0.001°
• γ: 90°
• Cell volume: 2134.6 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No