Information card for entry 7107016

Structure parameters

• Formula: C56 H78 Cr2 N4
• Calculated formula: C56 H78 Cr2 N4
• SMILES: [Cr]123[Cr](N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(N(C=CN2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[C](C)#[C]3C
• Title of publication: Reactions of a quintuply bonded chromium dimer with alkynes
• Authors of publication: Jingmei Shen; Glenn P. A. Yap; Jan-Philipp Werner; Klaus H.Theopold
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12191
• a: 13.627 ± 0.003 Å
• b: 19.352 ± 0.004 Å
• c: 20.122 ± 0.004 Å
• α: 90°
• β: 100.097 ± 0.004°
• γ: 90°
• Cell volume: 5224.2 ± 1.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.125
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No