Information card for entry 7003622

Structure parameters

• Common name: L2CrCl, 2(H2O)
• Formula: C13 H27 Cl Cr N3 O6
• Calculated formula: C13 H27 Cl Cr N3 O6
• SMILES: [Cr]1234(Cl)[N]5(CC[N]1(CC[N]2(CC5)CC(=O)O4)CC(=O)O3)C(C)C.O.O
• Title of publication: Bond distances are not always what they appear to be: discovery and un-discovery of the longest Cr(v)N triple bond
• Authors of publication: Song, Yu-Fei; Berry, John F.; Weyhermüller, Thomas; Bill, Eckhard
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 14
• Pages of publication: 1864 - 1871
• a: 6.8717 ± 0.0003 Å
• b: 31.2767 ± 0.0012 Å
• c: 8.6425 ± 0.0004 Å
• α: 90°
• β: 108.478 ± 0.004°
• γ: 90°
• Cell volume: 1761.72 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0342
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No