Information card for entry 4347441

Structure parameters

• Formula: C14 H18 Fe N P S
• Calculated formula: C14 H18 Fe N P S
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)NP(=S)([c]15[cH]6[cH]7[cH]8[cH]91)C(C)(C)C
• Title of publication: [n]Ferrocenophanes (n = 2, 3) with Nitrogen and Phosphorus in Bridging Positions.
• Authors of publication: Dey, Subhayan; Sun, Wei; Müller, Jens
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 3630 - 3639
• a: 20.4077 ± 0.0004 Å
• b: 10.9902 ± 0.0002 Å
• c: 15.501 ± 0.0004 Å
• α: 90°
• β: 124.565 ± 0.002°
• γ: 90°
• Cell volume: 2862.95 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0355
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No