Information card for entry 7014840

Structure parameters

• Formula: C36 H32 N6 O4
• Calculated formula: C36 H32 N6 O4
• SMILES: c1nc(ccc1)c1cc(cc(n1)c1ncccc1)OCCOCCOCCOc1cc(c2ccccn2)nc(c1)c1ncccc1
• Title of publication: When is a metallopolymer not a metallopolymer? When it is a metallomacrocycle.
• Authors of publication: Constable, Edwin C.; Harris, Kate; Housecroft, Catherine E.; Neuburger, Markus
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 1524 - 1534
• a: 5.8461 ± 0.0002 Å
• b: 22.5122 ± 0.001 Å
• c: 11.6542 ± 0.0005 Å
• α: 90°
• β: 94.589 ± 0.003°
• γ: 90°
• Cell volume: 1528.88 ± 0.11 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1786
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections: 0.1225
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No