Information card for entry 7035715

Structure parameters

• Formula: C40 H34 Fe P2
• Calculated formula: C40 H34 Fe P2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CP(=C1C=CC=C1)(c1ccccc1)c1ccccc1)[c]1([cH]8[cH]7[cH]6[cH]51)P(c1ccccc1)c1ccccc1
• Title of publication: Ferrocenylmethylation reactions with a phosphinoferrocene betaine.
• Authors of publication: Zábranský, Martin; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 32
• Pages of publication: 14494 - 14506
• a: 9.9555 ± 0.0003 Å
• b: 11.1437 ± 0.0003 Å
• c: 15.0607 ± 0.0004 Å
• α: 71.439 ± 0.001°
• β: 80.3745 ± 0.001°
• γ: 86.0975 ± 0.0011°
• Cell volume: 1561.45 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No