Information card for entry 4510382

Structure parameters

• Formula: C16 H20 Hg N4 O7
• Calculated formula: C16 H20 Hg N4 O7
• SMILES: [Hg](n1c(=O)cnc2ccccc12)(n1c(=O)cnc2ccccc12)([OH2])[OH2].O.O.O
• Title of publication: Improving Hg-Triggered Gelation via Structural Modifications.
• Authors of publication: Carter, Kelsey K.; Rycenga, Halley B.; McNeil, Anne J.
• Journal of publication: Langmuir : the ACS journal of surfaces and colloids
• Year of publication: 2014
• Journal volume: 30
• Journal issue: 12
• Pages of publication: 3522 - 3527
• a: 6.7274 ± 0.0001 Å
• b: 17.3472 ± 0.0003 Å
• c: 8.5768 ± 0.0006 Å
• α: 90°
• β: 106.968 ± 0.008°
• γ: 90°
• Cell volume: 957.35 ± 0.08 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0157
• Residual factor for significantly intense reflections: 0.0156
• Weighted residual factors for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections included in the refinement: 0.0369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No