Information card for entry 7244014

Structure parameters

• Formula: C56.25 H45.25 N10.75 O1.75
• Calculated formula: C51 H33 N9
• SMILES: n1c(cc(c2cc(c3cc(nc(c3)c3ccncc3)c3ccncc3)cc(c3cc(nc(c3)c3ccncc3)c3ccncc3)c2)cc1c1ccncc1)c1ccncc1
• Title of publication: Stars and stripes: hexatopic tris(3,2′:6′,3′′-terpyridine) ligands that unexpectedly form one-dimensional coordination polymers
• Authors of publication: Manfroni, Giacomo; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 3
• Pages of publication: 491 - 503
• a: 20.3991 ± 0.0005 Å
• b: 15.4857 ± 0.0003 Å
• c: 30.0422 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9490.2 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34143 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No