Information card for entry 7208993

Structure parameters

• Common name: 1,3-Bis(cyanoxime)benzene, monohydrate
• Chemical name: 1,3-Bis(cyanoxime)benzene, monohydrate
• Formula: C10 H7 N4 O2.5
• Calculated formula: C10 H7 N4 O2.5
• 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: 33.748 ± 0.013 Å
• b: 34.172 ± 0.014 Å
• c: 3.7629 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4340 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No