Information card for entry 7208996

Structure parameters

• Common name: 1,4-bis(cyanoxime)benzene, DMSO solvate
• Chemical name: 1,4-bis(cyanoxime)benzene, DMSO solvate
• Formula: C14 H18 N4 O4 S2
• Calculated formula: C14 H18 N4 O4 S2
• SMILES: N(=C(\C#N)c1ccc(/C(=N/O)C#N)cc1)\O.S(C)(C)=O.S(C)(C)=O
• Title of publication: Synthesis, spectroscopic and structural characterization of the first phenyl bis-cyanoximes: non-chelating extended ionisable building block ligands for new MOFs
• Authors of publication: Curtis, Scott; Ilkun, Olesya; Brown, Amy; Silchenko, Svitlana; Gerasimchuk, Nikolay
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 152
• a: 6.2397 ± 0.0004 Å
• b: 7.8663 ± 0.0005 Å
• c: 9.624 ± 0.0006 Å
• α: 81.374 ± 0.001°
• β: 80.696 ± 0.001°
• γ: 72.025 ± 0.001°
• Cell volume: 440.88 ± 0.05 ų
• Cell temperature: 129 ± 2 K
• Ambient diffraction temperature: 129 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No