Information card for entry 7119898

Structure parameters

• Formula: C12 H18 N2 O2
• Calculated formula: C12 H18 N2 O2
• SMILES: c1cc(ccn1)C[NH2+][C@H](C(=O)[O-])[C@H](CC)C
• Title of publication: Interplaying anions in a supramolecular metallohydrogel to form metal organic frameworks.
• Authors of publication: Karak, Suvendu; Kumar, Sushil; Bera, Saibal; Díaz, David Díaz; Banerjee, Subhrashis; Vanka, Kumar; Banerjee, Rahul
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 26
• Pages of publication: 3705 - 3708
• a: 7.7667 ± 0.0003 Å
• b: 5.8151 ± 0.0002 Å
• c: 13.6758 ± 0.0006 Å
• α: 90°
• β: 102.312 ± 0.004°
• γ: 90°
• Cell volume: 603.45 ± 0.04 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: 0.0417
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No