Information card for entry 4309929

Structure parameters

• Formula: C8 H5 Cl N2 O
• Calculated formula: C8 H5 Cl N2 O
• SMILES: c1(ccc(cc1)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: 11.8836 ± 0.0009 Å
• b: 6.8572 ± 0.0004 Å
• c: 11.339 ± 0.0007 Å
• α: 90°
• β: 115.389 ± 0.005°
• γ: 90°
• Cell volume: 834.75 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0411
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No