Information card for entry 4511762

Structure parameters

• Formula: C8 N16 O4
• Calculated formula: C8 N16 O4
• SMILES: o1nc2N=Nc3nonc3N=Nc3nonc3N=Nc3nonc3N=Nc2n1
• Title of publication: Role of Weak Intermolecular Interactions in the Crystal Structure of Tetrakis-furazano[3,4-c:3′,4′-g:3″,4″-k:3‴,4‴-o][1,2,5,6,9,10,13,14]octaazacyclohexadecine and Its Solvates
• Authors of publication: Suponitsky, Kyrill Yu.; Lyssenko, Konstantin A.; Ananyev, Ivan V.; Kozeev, Andrei M.; Sheremetev, Aleksei B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4439
• a: 25.5408 ± 0.0003 Å
• b: 6.8099 ± 0.0001 Å
• c: 16.3783 ± 0.0002 Å
• α: 90°
• β: 95.373 ± 0.001°
• γ: 90°
• Cell volume: 2836.17 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No