Information card for entry 4112635

Structure parameters

• Common name: [Cr3(dpa)4(NCO)F]PF6,3CH2Cl2
• Formula: C44 H38 Cl6 Cr3 F7 N13 O P
• Calculated formula: C44 H38 Cl6 Cr3 F7 N13 O P
• SMILES: [Cr]1234([Cr]5678[Cr](F)([n]9c(N8c8[n]3cccc8)cccc9)([n]3c(N7c7[n]2cccc7)cccc3)([n]2ccccc2N5c2[n]4cccc2)[n]2c(N6c3[n]1cccc3)cccc2)N=C=O.[P](F)(F)(F)(F)(F)[F-].ClCCl.ClCCl.ClCCl
• Title of publication: Molecular and Electronic Structures by Design: Tuning Symmetrical and Unsymmetrical Linear Trichromium Chains
• Authors of publication: John F. Berry; F. Albert Cotton; Tongbu Lu; Carlos A. Murillo; Brian K. Roberts; Xiaoping Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 7082 - 7096
• a: 17.31 ± 0.002 Å
• b: 16.038 ± 0.002 Å
• c: 19.006 ± 0.003 Å
• α: 90°
• β: 90.782 ± 0.003°
• γ: 90°
• Cell volume: 5275.9 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 8
• 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: 0.0867
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No