Information card for entry 7113513

Structure parameters

• Formula: C106 H148 Fe N4 Na2 O16.5 P4
• Calculated formula: C106 H148 Fe N4 Na2 O16.5 P4
• SMILES: C1(=C(P([Fe]2(P(c3ccccc3)C(=C(P2c2ccccc2)c2ccccc2)c2ccccc2)P1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[Na]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9.[Na]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9.C1CCOC1.C1COCC1.C1COCC1.C1CCOC1.C1COCC1
• Title of publication: Neutral and dianionic iron and ruthenium 1,4-diphosphabutadiene complexes
• Authors of publication: Moores, Audrey; Mézailles, Nicolas; Ricard, Louis; Mathey, François; Le Floch, Pascal
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 15
• Pages of publication: 1914 - 1915
• a: 52.679 ± 0.001 Å
• b: 13.722 ± 0.001 Å
• c: 30.639 ± 0.001 Å
• α: 90°
• β: 113.19 ± 0.001°
• γ: 90°
• Cell volume: 20358.3 ± 1.7 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1296
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.2125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103817
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No