Information card for entry 1519795

Structure parameters

• Formula: C23 H18 Cl Mo N3 O3
• Calculated formula: C23 H18 Cl Mo N3 O3
• SMILES: [Mo]123(Cl)(C#[O])(C#[O])(C(=C)C1(C2=C=C)C(=O)NCC)[n]1cccc2c1c1c(cc2)ccc[n]31
• Title of publication: C23H18Cl1Mo1N3O3
• Authors of publication: Hodson, Annabelle; Stephenson, Richard A.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 381
• a: 9.2976 ± 0.0002 Å
• b: 27.3184 ± 0.0005 Å
• c: 8.7746 ± 0.0002 Å
• α: 90°
• β: 107.834 ± 0.001°
• γ: 90°
• Cell volume: 2121.62 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.052
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No