Information card for entry 7215979

Structure parameters

• Common name: Compound 1a
• Formula: C179 H165 Cl6 N33 O22
• Calculated formula: C179 H141 Cl6 N33 O22
• SMILES: C(=[NH+]/N=C/c1c(ccc2ccccc12)O)(N/N=C/c1c(ccc2ccccc12)O)N/N=C/c1c(ccc2ccccc12)O.CN(C)C=O.[Cl-].O
• Title of publication: Capsule voided nanospace confinement in a π-stacked supramolecular organic solid
• Authors of publication: Chaudhari, Abhijeet K.; Sharma, Amitosh; Mukherjee, Soumya; Joarder, Biplab; Ghosh, Sujit K.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 4691
• a: 31.788 ± 0.002 Å
• b: 18.353 ± 0.002 Å
• c: 34.619 ± 0.004 Å
• α: 90°
• β: 107.82°
• γ: 90°
• Cell volume: 19228 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.2711
• Residual factor for significantly intense reflections: 0.1279
• Weighted residual factors for significantly intense reflections: 0.3014
• Weighted residual factors for all reflections included in the refinement: 0.3864
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No