Information card for entry 4114025

Structure parameters

• Formula: C76.25 H78.5 Cl0.5 Fe2 P4
• Calculated formula: C76.25 H78.5 Cl0.5 Fe2 P4
• Title of publication: Bonding and Electronic Structure in Consanguineous and Conjugal Iron and Rhenium sp Carbon Chain Complexes [MC4M']n+: Computational Analyses of the Effect of the Metal
• Authors of publication: Haijun Jiao; Karine Costuas; John A. Gladysz; Jean-François Halet; Maud Guillemot; Loic Toupet; Frédéric Paul; Claude Lapinte
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 9511 - 9522
• a: 14.004 ± 0.001 Å
• b: 18.397 ± 0.005 Å
• c: 25.62 ± 0.004 Å
• α: 90°
• β: 101.269 ± 0.01°
• γ: 90°
• Cell volume: 6473 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0931
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No