Information card for entry 7225453

Structure parameters

• Formula: C32 H54 Cl N5 O5
• Calculated formula: C32 H54 Cl N5 O5
• SMILES: [Cl-].C(=N\O)/c1cc(C=NO)ccc1.c1(/C=N/O)cc(ccc1)C=NO.C(CCC)[N+](CCCC)(CCCC)CCCC.O
• Title of publication: Anion assisted conformationally guided self-assemblies of multi-component cocrystals of dioxime
• Authors of publication: Tarai, Arup; Baruah, Jubaraj B.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 29
• Pages of publication: 5482
• a: 19.3315 ± 0.0009 Å
• b: 8.5518 ± 0.0004 Å
• c: 22.8978 ± 0.001 Å
• α: 90°
• β: 95.077 ± 0.003°
• γ: 90°
• Cell volume: 3770.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2428
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No