Information card for entry 7026654

Structure parameters

• Formula: C11 H16 Cr Na2 O13
• Calculated formula: C11 H16 Cr Na2 O13
• 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-].O.O.O.[Na+].O.O.O.[Na+]
• 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: 6.113 ± 0.0005 Å
• b: 22.6678 ± 0.0019 Å
• c: 12.6748 ± 0.0011 Å
• α: 90°
• β: 96.384 ± 0.007°
• γ: 90°
• Cell volume: 1745.4 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No