Information card for entry 4070445

Structure parameters

• Common name: cluster 3
• Chemical name: cluster 3
• Formula: C41 H43 Cl2 Fe4 P Se
• Calculated formula: C41 H43 Cl2 Fe4 P Se
• SMILES: [Fe]12345678([Fe]9%10%11%12%13%14%15([Fe]%16%17%18%19%20%21%22([Fe]%23%24%25%26%271([C]29([CH]%10%16%23)P(=[Se])(c1ccccc1)c1ccccc1)([CH]4%18[CH]3%11%17)[c]1([cH]%24[cH]%25[cH]%26[cH]%271)C)[c]1([cH]%19[cH]%20[cH]%21[cH]%221)C)[c]1([cH]%12[cH]%13[cH]%14[cH]%151)C)[c]1([cH]8[cH]7[cH]6[cH]51)C.C(Cl)Cl
• Title of publication: Redox-Active Phosphorus Ligands Bearing a [4Fe−4C] Core Substituent
• Authors of publication: Okazaki, Masaaki; Yoshimura, Ken-ichi; Takano, Masato; Ozawa, Fumiyuki
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 24
• Pages of publication: 7055
• a: 17.411 ± 0.005 Å
• b: 10.808 ± 0.003 Å
• c: 19.556 ± 0.006 Å
• α: 90 ± 0.002°
• β: 90.575 ± 0.002°
• γ: 90 ± 0.002°
• Cell volume: 3679.8 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.081
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No