Information card for entry 7026655

Structure parameters

• Formula: C12 H12 Cr K2 O10
• Calculated formula: C12 H7 Cr K2 O10
• SMILES: [c]12([cH]3[cH]4[c]5([cH]6[cH]1[Cr]23456(C#[O])(C#[O])C#[O])C(=O)[O-])C(=O)[O-].CO.O.O.[K+].[K+]
• Title of publication: Sodium and potassium compounds of [(η(6)-benzenecarboxylate)Cr(CO)(3)] and [(η(6)-1,4-benzenedicarboxylate)Cr(CO)(3)].
• Authors of publication: Murugesapandian, Balasubramanian; Roesky, Peter W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 40
• Pages of publication: 9598 - 9603
• a: 10.765 ± 0.002 Å
• b: 7.1637 ± 0.0014 Å
• c: 22.055 ± 0.004 Å
• α: 90°
• β: 96.24 ± 0.03°
• γ: 90°
• Cell volume: 1690.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1492
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.1984
• Weighted residual factors for all reflections included in the refinement: 0.2304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No