Information card for entry 1505910

Structure parameters

• Formula: C44 H28 N8
• Calculated formula: C44 H28 N8
• SMILES: c1ccc(nc1)c1nccc2c1[C@@H]1[C@@H]3c4c([C@H]([C@H]2c2c1c(ncc2)c1ccccn1)c1c3ccnc1c1ccccn1)c(ncc4)c1ccccn1
• Title of publication: Photodimerizable ditopic ligand.
• Authors of publication: Jouvenot, Damien; Glazer, Edith C.; Tor, Yitzhak
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 1987 - 1990
• a: 8.3433 ± 0.0009 Å
• b: 12.0224 ± 0.0013 Å
• c: 15.8306 ± 0.0018 Å
• α: 90°
• β: 98.373 ± 0.002°
• γ: 90°
• Cell volume: 1571 ± 0.3 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 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: 0.0766
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No