Information card for entry 7053179

Structure parameters

• Formula: C30 H36 K2 N6 O20 Zr
• Calculated formula: C30 H32 K2 N6 O20 Zr
• Title of publication: Extended H-bond networks based on guanidinium H-donors and [Zr(A)4]4− H-acceptor units: modulation of the assemblage and guest accessible volume by chemical design (A = oxalate, dihydrobenzoquinonate, chloranilate)
• Authors of publication: Mouchaham, Georges; Roques, Nans; Duhayon, Carine; Imaz, Inhar; Sutter, Jean-Pascal
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 11
• Pages of publication: 3476
• a: 10.3719 ± 0.0007 Å
• b: 21.7887 ± 0.0015 Å
• c: 17.3292 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3916.2 ± 0.5 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0525
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No