Information card for entry 7053175

Structure parameters

• Formula: C20 H41 N12 O16.5 Zr
• Calculated formula: C20 H40 N12 O16.5 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: 10.6469 ± 0.0003 Å
• b: 10.67004 ± 0.00017 Å
• c: 17.8637 ± 0.0003 Å
• α: 84.199 ± 0.0013°
• β: 75.9687 ± 0.0018°
• γ: 60.221 ± 0.002°
• Cell volume: 1708.38 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1183
• Residual factor for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections: 0.119
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9494
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No