Information card for entry 7053178

Structure parameters

• Formula: C36 H26 Cl8 N12 O17 Zr
• Calculated formula: C36 H26 Cl8 N12 O17 Zr
• SMILES: [Zr]1234(OC5=C(C(=O)C(=O)C(=C5O1)Cl)Cl)(OC1=C(C(=O)C(=O)C(=C1O2)Cl)Cl)(OC1C(=C(C(=O)C(=O)C=1Cl)Cl)O3)OC1=C(C(=O)C(=O)C(=C1O4)Cl)Cl.c1c[nH+]c([nH]1)N.c1c[nH+]c([nH]1)N.c1c[nH+]c([nH]1)N.c1c[nH+]c([nH]1)N.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: 17.4105 ± 0.0004 Å
• b: 20.2998 ± 0.0005 Å
• c: 13.9896 ± 0.0004 Å
• α: 90°
• β: 111.033 ± 0.003°
• γ: 90°
• Cell volume: 4614.9 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for all reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0273
• Weighted residual factors for all reflections included in the refinement: 0.0255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No