Information card for entry 2241242

Structure parameters

• Chemical name: Hexakis(urea-κ<i>O</i>)chromium(III) dichromate bromide monohydrate
• Formula: C6 H26 Br Cr3 N12 O14
• Calculated formula: C6 H26 Br Cr3 N12 O14
• SMILES: [Cr]([O]=C(N)N)([O]=C(N)N)([O]=C(N)N)([O]=C(N)N)([O]=C(N)N)[O]=C(N)N.[Cr](=O)(=O)([O-])O[Cr](=O)(=O)[O-].[Br-].O
• Title of publication: Crystal structure of hexakis(urea-κ<i>O</i>)chromium(III) dichromate bromide monohydrate from synchrotron X-ray data
• Authors of publication: Moon, Dohyun; Tanaka, Shinnosuke; Akitsu, Takashiro; Choi, Jong-Ha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: 1336 - 1339
• a: 13.774 ± 0.003 Å
• b: 10.474 ± 0.002 Å
• c: 18.123 ± 0.004 Å
• α: 90°
• β: 94.37 ± 0.03°
• γ: 90°
• Cell volume: 2607 ± 1 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.62 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes