Information card for entry 4076920

Structure parameters

• Formula: C51 H66 Cr8 N2 S12
• Calculated formula: C51 H66 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]39)([S]5%16)([S]%11%17)[cH]2[cH]%24[cH]%23[cH]%22[cH]12)([S]4%10)[cH]1[cH]%21[cH]%20[cH]%19[cH]%181)[cH]1[cH]%12[cH]%13[cH]%14[cH]%151)[S]([Cr]123458([Cr]9%10%11%12%13%14%15%16([Cr]%17%18%19%20%21%221([Cr]1%23%24%2529([S]4%11)([S]5%17)([S]%12%18)[cH]2[cH]1[cH]%23[cH]%24[cH]%252)([S]3%10)[cH]1[cH]%19[cH]%20[cH]%21[cH]%221)[cH]1[cH]%13[cH]%14[cH]%15[cH]%161)[S]7C(=[S]8)N(C(C)C)C(C)C)C(=[S]6)N(C(C)C)C(C)C.c1(ccccc1)C
• 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: 13.0323 ± 0.0006 Å
• b: 21.6688 ± 0.001 Å
• c: 21.3389 ± 0.001 Å
• α: 90°
• β: 91.48 ± 0.001°
• γ: 90°
• Cell volume: 6024 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1024
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No