Information card for entry 7053174

Structure parameters

• Formula: C20 H34 N12 O21 Zr
• Calculated formula: C20 H34 N12 O21 Zr
• SMILES: [nH]1cc[nH+]c1N.[nH]1cc[nH+]c1N.[nH]1cc[nH+]c1N.[nH]1cc[nH+]c1N.C1(=O)C(O[Zr]234(O1)(OC(=O)C(=O)O2)(OC(=O)C(=O)O3)OC(=O)C(=O)O4)=O.O.O.O.O.O
• 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: 37.6265 ± 0.0011 Å
• b: 7.2895 ± 0.0002 Å
• c: 12.4055 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3402.56 ± 0.18 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for all reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0316
• Weighted residual factors for all reflections included in the refinement: 0.0309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No