Information card for entry 4128407

Structure parameters

• Formula: C30 H30 N6 O5
• Calculated formula: C30 H30 N6 O5
• SMILES: OC(C#Cc1cc(n2nc3c(n2)ccc2nn(nc32)c2c(OC)ccc(C#CC(O)(C)C)c2)c(OC)cc1)(C)C.O
• Title of publication: Weak Links To Differentiate Weak Bonds: Size-Selective Response of π-Conjugated Macrocycle Gels to Ammonium Ions.
• Authors of publication: Kang, Suk-Il; Lee, Milim; Lee, Dongwhan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 14
• Pages of publication: 5980 - 5986
• a: 8.5118 ± 0.0004 Å
• b: 21.5727 ± 0.001 Å
• c: 14.8041 ± 0.0007 Å
• α: 90°
• β: 98.907 ± 0.005°
• γ: 90°
• Cell volume: 2685.6 ± 0.2 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0699
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0581
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No