Information card for entry 7224988

Structure parameters

• Formula: C28 H18 N6
• Calculated formula: C28 H18 N6
• SMILES: c12ccccc1C#Cc1c(cccc1)N/N=N/c1c(C#Cc3c(cccc3)N/N=N/2)cccc1
• Title of publication: Polymorphism in an 18-membered macrocycle: an energetic and topological approach to understand the supramolecular structure
• Authors of publication: Martins, Marcos A. P.; Hörner, Manfredo; Beck, Johannes; Tier, Aniele Z.; Belladona, Andrei L.; Meyer, Alexandre R.; Zanatta, Nilo; Bonacorso, Helio G.; Frizzo, Clarissa P.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 3866
• a: 31.5821 ± 0.0012 Å
• b: 31.5821 ± 0.0012 Å
• c: 5.8362 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5041.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1191
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.713
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No