Information card for entry 4330309

Structure parameters

• Formula: C8 H12 Cr N2 O2 S2
• Calculated formula: C8 H12 Cr N2 O2 S2
• SMILES: CC(C)=[O][Cr](N=C=S)(N=C=S)[O]=C(C)C
• Title of publication: Extended Network Thiocyanate- and Tetracyanoethanide-Based First-Row Transition Metal Complexes
• Authors of publication: Endrit Shurdha; Saul H. Lapidus; Peter W. Stephens; Curtis E. Moore; Arnold L. Rheingold; Joel S. Miller
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 9655 - 9665
• a: 5.734 ± 0.004 Å
• b: 7.769 ± 0.005 Å
• c: 7.82 ± 0.005 Å
• α: 107.905 ± 0.009°
• β: 99.027 ± 0.009°
• γ: 98.315 ± 0.009°
• Cell volume: 320.4 ± 0.4 ų
• Cell temperature: 121 ± 2 K
• Ambient diffraction temperature: 121 ± 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: 0.0306
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No