Information card for entry 4076918

Structure parameters

• Formula: C42 H52 Cr8 N2 O0.5 S10
• Calculated formula: C42 H52 Cr8 N2 O0.5 S10
• SMILES: [Cr]12345678([Cr]9%10%11%12%13%14%15%16([Cr]%17%18%19%20%21%221([Cr]1%23%24%2529([S]3%10)([S]5%17)([S]%12%18)[cH]2[cH]1[cH]%23[cH]%24[cH]%252)([S]4%11)[cH]1[cH]%22[cH]%21[cH]%20[cH]%191)[cH]1[cH]%16[cH]%15[cH]%14[cH]%131)[S]1[Cr]23459([Cr]%10%11%12%13%14%15%16%17([Cr]%18%19%20%21%22%232([Cr]2%24%25%263%10([S]4%18)([S]9%12)([S]%13%19)[cH]3[cH]2[cH]%24[cH]%25[cH]%263)([S]5%11)[cH]2[cH]%20[cH]%21[cH]%22[cH]%232)[cH]2[cH]%17[cH]%16[cH]%15[cH]%142)[S]6[C]8(N(CC)CC)=[C]71N(CC)CC.o1cccc1
• 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: 9.7539 ± 0.0003 Å
• b: 50.869 ± 0.002 Å
• c: 21.1727 ± 0.0009 Å
• α: 90°
• β: 91.659 ± 0.002°
• γ: 90°
• Cell volume: 10500.9 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2367
• Residual factor for significantly intense reflections: 0.1678
• Weighted residual factors for significantly intense reflections: 0.34
• Weighted residual factors for all reflections included in the refinement: 0.3728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No