Information card for entry 7051081

Structure parameters

• Formula: C44 H50 Fe2 O6 P2
• Calculated formula: C44 H50 Fe2 O6 P2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)\C=C/c1ccc(P(=O)(OCC)OCC)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: New phosphonates containing a π-conjugated ferrocenyl unit
• Authors of publication: Richard Frantz; Francis Carré; Jean-Olivier Durand; Gérard F. Lanneau
• Journal of publication: New J. Chem.
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 188 - 190
• a: 9.708 ± 0.003 Å
• b: 10.855 ± 0.002 Å
• c: 20.083 ± 0.005 Å
• α: 82.78 ± 0.02°
• β: 86.35 ± 0.02°
• γ: 77.9 ± 0.02°
• Cell volume: 2051.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections: 0.112
• Weighted residual factors for significantly intense reflections: 0.1094
• Goodness-of-fit parameter for all reflections: 0.939
• Goodness-of-fit parameter for significantly intense reflections: 1.066
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No