Information card for entry 4339191

Structure parameters

• Formula: C67 H80 Cr2 F2
• Calculated formula: C67 H80 Cr2 F2
• SMILES: [Cr]1234=[Cr]56([C]7(c8c1c(cc(F)c8)c1c(cccc1C(C)C)C(C)C)=[C]5(C=CC=[C]67C(C)C)C(C)C)c1c(cc(F)cc1[C]12=[C]3(C=CC=[C]41C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1(ccccc1)C
• Title of publication: Substituent effects in formally quintuple-bonded ArCrCrAr compounds (Ar = terphenyl) and related species.
• Authors of publication: Wolf, Robert; Ni, Chengbao; Nguyen, Tailuan; Brynda, Marcin; Long, Gary J.; Sutton, Andrew D.; Fischer, Roland C.; Fettinger, J. C.; Hellman, Matthew; Pu, Lihung; Power, Philip P.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 26
• Pages of publication: 11277 - 11290
• a: 9.8219 ± 0.0019 Å
• b: 13.937 ± 0.003 Å
• c: 20.835 ± 0.004 Å
• α: 106.625 ± 0.004°
• β: 93.504 ± 0.004°
• γ: 94.576 ± 0.004°
• Cell volume: 2713.6 ± 0.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1844
• Weighted residual factors for all reflections included in the refinement: 0.1933
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No