Information card for entry 2242149

Structure parameters

• Chemical name: 1,4,8,11-Tetraazoniacyclotetradecane bis(dichromate) monohydrate
• Formula: C10 H30 Cr4 N4 O15
• Calculated formula: C10 H30 Cr4 N4 O15
• SMILES: C1[NH2+]CCC[NH2+]CC[NH2+]CCC[NH2+]C1.O([Cr](=O)(=O)[O-])[Cr](=O)(=O)[O-].O([Cr](=O)(=O)[O-])[Cr](=O)(=O)[O-].O
• Title of publication: Crystal structure of 1,4,8,11-tetraazoniacyclotetradecane bis(dichromate) monohydrate from synchrotron data
• Authors of publication: Moon, Dohyun; Choi, Jong-Ha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 5
• Pages of publication: 755 - 758
• a: 10.428 ± 0.002 Å
• b: 13.961 ± 0.002 Å
• c: 15.49 ± 0.002 Å
• α: 90°
• β: 94.671 ± 0.003°
• γ: 90°
• Cell volume: 2247.6 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.61 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes