Information card for entry 4309928

Structure parameters

• Formula: C8 H5 Cl N2 O
• Calculated formula: C8 H5 Cl N2 O
• SMILES: c1(c(cccc1)C(=N\O)\C#N)Cl
• Title of publication: Double-Stranded Metal-Organic Networks for One-Dimensional Mixed Valence Coordination Polymers
• Authors of publication: Daniel Robertson; John F. Cannon; Nikolay Gerasimchuk
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8326 - 8342
• a: 9.5477 ± 0.0005 Å
• b: 12.1061 ± 0.0007 Å
• c: 7.6112 ± 0.0005 Å
• α: 90°
• β: 111.256 ± 0.004°
• γ: 90°
• Cell volume: 819.89 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No