Information card for entry 7126498

Structure parameters

• Chemical name: Isocoumarin-3-acid-DAPN
• Formula: C64 H38 N2 O16
• Calculated formula: C64 H38 N2 O16
• SMILES: o1c(C(=O)O)cc2c(c1=O)cccc2.o1c(cc2c(c1=O)cccc2)C(=O)[O-].o1c(C(=O)[O-])cc2c(c1=O)cccc2.OC(=O)c1oc(=O)c2c(c1)cccc2.[nH+]1ccc(C#Cc2c3c(C#Cc4cc[nH+]cc4)cccc3ccc2)cc1
• Title of publication: Superstructural diversity in salt-cocrystals: higher-order hydrogen-bonded assemblies formed using U-shaped dications and with assistance of π^--π stacking.
• Authors of publication: Yelgaonkar, Shweta P.; Kiani, Daniyal; Baltrusaitis, Jonas; MacGillivray, Leonard R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 49
• Pages of publication: 6708 - 6710
• a: 8.8579 ± 0.0009 Å
• b: 15.7231 ± 0.0016 Å
• c: 20.017 ± 0.002 Å
• α: 110.471 ± 0.005°
• β: 93.635 ± 0.005°
• γ: 106.238 ± 0.005°
• Cell volume: 2467 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 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: 0.1144
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No