Information card for entry 7003624

Structure parameters

• Common name: L2CrN3, 0.5(H2O)
• Formula: C13 H24 Cr N6 O4.5
• Calculated formula: C13 H24 Cr N6 O4.5
• SMILES: [Cr]1234([N]5(CC[N]1(CC[N]2(CC5)CC(=O)O4)CC(=O)O3)C(C)C)N=N#N.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: 7.2406 ± 0.0002 Å
• b: 27.785 ± 0.002 Å
• c: 16.5271 ± 0.0006 Å
• α: 90°
• β: 96.459 ± 0.005°
• γ: 90°
• Cell volume: 3303.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0843
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No