Information card for entry 7053173

Structure parameters

• Formula: C12 H24 N12 O16 Zr
• Calculated formula: C12 H24 N12 O16 Zr
• SMILES: C1(=O)C(=O)O[Zr]234(O1)(OC(=O)C(=O)O2)(OC(=O)C(=O)O3)OC(=O)C(O4)=O.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N
• 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: 15.53 ± 0.005 Å
• b: 16.537 ± 0.006 Å
• c: 11.752 ± 0.005 Å
• α: 90°
• β: 123.003 ± 0.001°
• γ: 90°
• Cell volume: 2531.1 ± 1.6 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for all reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections included in the refinement: 0.0281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0601
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No