Information card for entry 4108134

Structure parameters

• Common name: [(C2H5)4N][C(NH2)3]7[3(CO3)][C3N2H2(COO)2]
• Formula: C23 H64 N24 O13
• Calculated formula: C23 H64 N24 O13
• SMILES: C(=O)([O-])[O-].C(=[NH2+])(N)N.C(=O)([O-])[O-].C(=[NH2+])(N)N.C(=O)([O-])[O-].C(=[NH2+])(N)N.C(=[NH2+])(N)N.c1(c(C(=O)[O-])[nH]cn1)C(=O)[O-].C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.[N+](CC)(CC)(CC)CC
• Title of publication: Designed Supramolecular Assembly of Hydrogen-Bonded Anionic Rosette Layers
• Authors of publication: Jie Han; Chung-Wah Yau; Chi-Keung Lam; Thomas C. W. Mak
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 10315 - 10326
• a: 14.406 ± 0.002 Å
• b: 12.042 ± 0.002 Å
• c: 14.641 ± 0.002 Å
• α: 90°
• β: 117.741 ± 0.004°
• γ: 90°
• Cell volume: 2247.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1559
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No