Information card for entry 7209098

Structure parameters

• Formula: C26 H42 N8 O8
• Calculated formula: C26 H42 N8 O8
• SMILES: C(=O)(c1cnc(cc1)c1ccc(C(=O)[O-])cn1)[O-].C1CCN2C(=[NH+]1)NCCC2.O.O.C1CCN2C(=[NH+]1)NCCC2.O.O
• Title of publication: A supramolecular 2 : 1 guanidinium‒carboxylate based building block for generation of water channels and clusters in organic materials
• Authors of publication: Yadav, Vitthal N.; Görbitz, Carl Henrik
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 439
• a: 8.5504 ± 0.0012 Å
• b: 9.4858 ± 0.0013 Å
• c: 10.3928 ± 0.0014 Å
• α: 66.749 ± 0.001°
• β: 69.257 ± 0.001°
• γ: 89.901 ± 0.002°
• Cell volume: 714.86 ± 0.17 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No