Information card for entry 7105587

Structure parameters

• Formula: C16 H12 Cl2 Hg N4 O2
• Calculated formula: C16 H12 Cl2 Hg N4 O2
• SMILES: c1c(=O)[nH]c2ccccc2n1.Cl[Hg]Cl.c1c(=O)[nH]c2ccccc2n1
• Title of publication: Streamlined approach to a new gelator: inspiration from solid-state interactions for a mercury-induced gelation
• Authors of publication: King, Kelsey N.; McNeil, Anne J.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 20
• Pages of publication: 3511
• a: 3.7754 ± 0.0002 Å
• b: 8.65 ± 0.0005 Å
• c: 12.9601 ± 0.0007 Å
• α: 94.21 ± 0.002°
• β: 92.222 ± 0.002°
• γ: 98.569 ± 0.002°
• Cell volume: 416.86 ± 0.04 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No