Information card for entry 4070960

Structure parameters

• Formula: C52 H92 Cr2 Si4
• Calculated formula: C52 H92 Cr2 Si4
• SMILES: [Cr]123456789%10[cH]%11[cH]1[c]1%122[c]2%10([Cr]%10%13%14%15%16%1781([c]1([cH]%10[cH]%13[c]87%15[c]3([cH]4[cH]5[c]6%1418)[Si](C(C)C)(C(C)C)C(C)C)[Si](C(C)C)(C(C)C)C(C)C)[c]%12([cH]%16[cH]2%17)[Si](C(C)C)(C(C)C)C(C)C)[c]9%11[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: A Dichromium(II) Bis(η8-pentalene) Double-Sandwich Complex with a Spin Equilibrium: Synthetic, Structural, Magnetic, and Theoretical Studies
• Authors of publication: Balazs, Gabor; Cloke, F. Geoffrey N.; Gagliardi, Laura; Green, Jennifer C.; Harrison, Andrew; Hitchcock, Peter B.; Shahi, Abdul Rehaman Moughal; Summerscales, Owen T.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 9
• Pages of publication: 2013
• a: 21.713 ± 0.002 Å
• b: 13.2479 ± 0.0013 Å
• c: 21.2951 ± 0.0018 Å
• α: 90°
• β: 118.579 ± 0.004°
• γ: 90°
• Cell volume: 5379.2 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1317
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No