Information card for entry 7246691

Structure parameters

• Chemical name: 2,4-diaminenitrobenzene 18-crown-6 1:1 cocrystal
• Formula: C18 H31 N3 O8
• Calculated formula: C18 H31 N3 O8
• SMILES: O1CCOCCOCCOCCOCCOCC1.Nc1c(N(=O)=O)ccc(N)c1
• Title of publication: How does the combination of the nitro group and fluorine atoms affect the (co)crystallization behaviour of arylenediamines?
• Authors of publication: Vaganova, Tamara A.; Gatilov, Yurij V.; Kryuchkova, Natalia A.; Pishchur, Denis P.; Zhukovets, Anastasia A.; Malykhin, Evgenij V.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 3284 - 3298
• a: 13.7751 ± 0.001 Å
• b: 11.1808 ± 0.0006 Å
• c: 14.7876 ± 0.0011 Å
• α: 90°
• β: 109.477 ± 0.003°
• γ: 90°
• Cell volume: 2147.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No