Information card for entry 7207069

Structure parameters

• Common name: MS 9-37 1,3,5-tri(C(CN)=NOH)benzene, 1,4-di(4-pyridyl)ethane
• Chemical name: MS 9-37 1,3,5-tri(C(CN)=NOH)benzene, 1,4-di(4-pyridyl)ethane
• Formula: C64.5 H54.75 N20.25 O6
• Calculated formula: C64.5 H54.75 N20.25 O6
• Title of publication: α,α′,α′′-Tris(hydroxyimino)-1,3,5-benzenetriacetonitrile: A three-fold symmetric, versatile and practical supramolecular building block
• Authors of publication: Aakeröy, Christer B.; Smith, Michelle M.; Desper, John
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 71
• a: 11.31 ± 0.002 Å
• b: 17.162 ± 0.003 Å
• c: 17.335 ± 0.003 Å
• α: 88.01 ± 0.01°
• β: 82.742 ± 0.01°
• γ: 70.891 ± 0.01°
• Cell volume: 3153.8 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1118
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.2227
• Weighted residual factors for all reflections included in the refinement: 0.2419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.404
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No