Information card for entry 7020760

Structure parameters

• Formula: C28 H16 N2
• Calculated formula: C28 H16 N2
• SMILES: n1ccccc1C#Cc1cccc(c1)C#Cc1ccccc1C#Cc1cccnc1
• Title of publication: Conjugated metallorganic macrocycles: opportunities for coordination-driven planarization of bidentate, pyridine-based ligands.
• Authors of publication: Hamm, Danielle C.; Braun, Lindsey A.; Burazin, Alex N.; Gauthier, Amanda M.; Ness, Kendra O.; Biebel, Casey E.; Sauer, Jon S.; Tanke, Robin; Noll, Bruce C.; Bosch, Eric; Bowling, Nathan P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 4
• Pages of publication: 948 - 958
• a: 12.7773 ± 0.0014 Å
• b: 14.4079 ± 0.0015 Å
• c: 12.3216 ± 0.0013 Å
• α: 90°
• β: 117.476 ± 0.001°
• γ: 90°
• Cell volume: 2012.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No