Information card for entry 4324379

Structure parameters

• Formula: C28 H22 N8
• Calculated formula: C28 H22 N8
• SMILES: c1(ccccn1)c1nn(Cc2cnc(cc2)c2ncc(Cn3ccc(c4ccccn4)n3)cc2)cc1
• Title of publication: Self-Assembly of a Metallomacrocycle Templated by Iron(II)
• Authors of publication: Feng Li; Jack K. Clegg; David Price; Cameron J. Kepert
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 726 - 728
• a: 5.6827 ± 0.0011 Å
• b: 17.03 ± 0.003 Å
• c: 12.229 ± 0.003 Å
• α: 90°
• β: 99.149 ± 0.007°
• γ: 90°
• Cell volume: 1168.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0634
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No