Information card for entry 7108393

Structure parameters

• Formula: C11 H13 N3 O2
• Calculated formula: C11 H13 N3 O2
• SMILES: Oc1ccccc1/N=C/c1[nH]ccn1.OC
• Title of publication: Encapsulation of atmospheric CO2 by a self-assembled decanuclear cadmium complex via unfamiliar perchlorato and carbonato bridges
• Authors of publication: Ana M. Garcia-Deibe; Cristina Portela-Garcia; Matilde Fondo; Antonio J. Mota; Jesus Sanmartin-Matalobos
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9915
• a: 7.04 ± 0.0004 Å
• b: 11.0757 ± 0.0008 Å
• c: 14.6098 ± 0.001 Å
• α: 90°
• β: 96.183 ± 0.003°
• γ: 90°
• Cell volume: 1132.54 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0947
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No