Information card for entry 4511764

Structure parameters

• Formula: C10 H3 N17 O4
• Calculated formula: C10 H3 N17 O4
• SMILES: o1nc2N=Nc3nonc3N=Nc3nonc3N=Nc3nonc3N=Nc2n1.N#CC
• 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: 15.1136 ± 0.0017 Å
• b: 6.5756 ± 0.0008 Å
• c: 18.463 ± 0.002 Å
• α: 90°
• β: 113.538 ± 0.002°
• γ: 90°
• Cell volume: 1682.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No