Information card for entry 7205082

Structure parameters

• Common name: 2,3,5,6,8,9,11,12-octahydronaphtho(2,3-b)(1,4,7,10,13) pentaoxacyclopentadecine 3-nitro-1H-1,2,4-triazole clathrate
• Chemical name: 2,3,5,6,8,9,11,12-octahydronaphtho[2,3-b][1,4,7,10,13] pentaoxacyclopentadecine 3-nitro-1H-1,2,4-triazole clathrate
• Formula: C20 H24 N4 O7
• Calculated formula: C20 H24 N4 O7
• SMILES: O1c2c(OCCOCCOCCOCC1)cc1ccccc1c2.O=N(=O)c1nc[nH]n1
• Title of publication: From chains to ladders in co-crystals with 2,3-thiophene-15-crown-5, 2,3-naphtho-15-crown-5, and bis-(18-crown-6)-stilbene constructed by weak hydrogen bonding
• Authors of publication: Ganin, Eduard V.; Basok, Stepan S.; Yavolovskii, Arkadii A.; Botoshansky, Mark M.; Fonari, Marina S.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 674
• a: 7.219 ± 0.001 Å
• b: 10.992 ± 0.002 Å
• c: 13.356 ± 0.003 Å
• α: 89.43 ± 0.02°
• β: 78.84 ± 0.02°
• γ: 80.8 ± 0.02°
• Cell volume: 1026.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1119
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No