Information card for entry 4339190

Structure parameters

• Formula: C76 H94 Cr2 O2
• Calculated formula: C76 H94 Cr2 O2
• SMILES: c1(c(cccc1C(C)C)C(C)C)c1c2[Cr]34[Cr]5(c6c(cc(cc6c6c(cccc6C(C)C)C(C)C)OC)[c]63[c]4(cccc6C(C)C)C(C)C)[c]3(c2cc(c1)OC)[c]5(cccc3C(C)C)C(C)C.c1(ccccc1)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: 10.2466 ± 0.0008 Å
• b: 11.1972 ± 0.0009 Å
• c: 15.207 ± 0.0012 Å
• α: 109.655 ± 0.002°
• β: 92.661 ± 0.002°
• γ: 105.614 ± 0.002°
• Cell volume: 1564.3 ± 0.2 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: 0.0635
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No