Information card for entry 4076919

Structure parameters

• Formula: C46 H64 Cr8 N2 S12
• Calculated formula: C46 H64 Cr8 N2 S12
• SMILES: [Cr]1234567([Cr]89%10%11%12%13%14%15([Cr]%16%17%18%19%20%211([Cr]1%22%23%2428([S]4%10)([S]5%16)([S]%11%17)[cH]2[cH]1[cH]%22[cH]%23[cH]%242)([S]39)[cH]1[cH]%18[cH]%19[cH]%20[cH]%211)[cH]1[cH]%15[cH]%14[cH]%13[cH]%121)[S]1[Cr]23458([Cr]9%10%11%12%13%14%15%16([Cr]%17%18%19%20%21%222([Cr]2%23%24%2539([S]5%11)([S]8%17)([S]%12%18)[cH]3[cH]2[cH]%23[cH]%24[cH]%253)([S]4%10)[cH]2[cH]%19[cH]%20[cH]%21[cH]%222)[cH]2[cH]%13[cH]%14[cH]%15[cH]%162)([S]6C(=[S]7)N(CC)CC)[S]=C1N(CC)CC.CCCCCC
• Title of publication: Synthetic and Structural Study of Cyclopentadienylchromium Dithiocarbamate Complexes and Their Thermolytic Derivatives
• Authors of publication: Goh, Lai Yoong; Weng, Zhiqiang; Leong, Weng Kee; Leung, Pak Hing
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 21
• Pages of publication: 4398
• a: 9.6283 ± 0.0009 Å
• b: 26.798 ± 0.002 Å
• c: 21.0638 ± 0.0019 Å
• α: 90°
• β: 99.133 ± 0.004°
• γ: 90°
• Cell volume: 5366 ± 0.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.2821
• Residual factor for significantly intense reflections: 0.1319
• Weighted residual factors for significantly intense reflections: 0.3047
• Weighted residual factors for all reflections included in the refinement: 0.3781
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No