Information card for entry 7126497

Structure parameters

• Chemical name: Isocoumarin-DPN
• Formula: C63 H47 N5 O22
• Calculated formula: C63 H47 N5 O22
• SMILES: o1c(=O)c2c(cc1C(=O)O)cccc2.o1c(C(=O)[O-])cc2c(c1=O)cccc2.o1c(C(=O)[O-])cc2c(cccc2)c1=O.o1c(C(=O)O)cc2c(c1=O)cccc2.[nH+]1ccc(cc1)c1c2c(c3cc[nH+]cc3)cccc2ccc1.O=N(=O)C.N(=O)(=O)C.N(=O)(=O)C
• 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: 13.7033 ± 0.0014 Å
• b: 14.2585 ± 0.0014 Å
• c: 15.6635 ± 0.0016 Å
• α: 104.701 ± 0.005°
• β: 100.957 ± 0.005°
• γ: 99.729 ± 0.005°
• Cell volume: 2829.3 ± 0.5 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190.15 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: 0.0779
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No