Information card for entry 7108739

Structure parameters

• Formula: C61 H38 N4 O6
• Calculated formula: C61 H25 N4 O6
• Title of publication: Mutual binding of polymer end-groups by complementary pi-pi-stacking: a molecular 'Roman Handshake'
• Authors of publication: Barnaby W. Greenland; Matthew B. Bird; Stefano Burattini; Rainer Cramer; Rachel K. O'Reilly; Joseph P. Patterson; Wayne Hayes; Christine J. Cardin; Howard M. Colquhoun
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 454
• a: 12.0004 ± 0.0012 Å
• b: 12.2208 ± 0.0012 Å
• c: 18.0893 ± 0.0017 Å
• α: 85.468 ± 0.007°
• β: 71.607 ± 0.006°
• γ: 83.252 ± 0.007°
• Cell volume: 2497.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1334
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2516
• Weighted residual factors for all reflections included in the refinement: 0.272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.7749 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No