Information card for entry 4029928

Structure parameters

• Formula: C31.5 H28 B Cl Fe N P
• Calculated formula: C31.5 H28 B Cl Fe N P
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)[P]([BH3])(c1ccccc1)c1ccccc1)c1nc2c(cc1)cccc2)[cH]1[cH]8[cH]7[cH]6[cH]51.ClCCl
• Title of publication: Two approaches in the synthesis of planar chiral azinylferrocenes.
• Authors of publication: Utepova, Irina A.; Chupakhin, Oleg N.; Serebrennikova, Polina O.; Musikhina, Alexandra A.; Charushin, Valery N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 18
• Pages of publication: 8659 - 8667
• a: 9.6515 ± 0.0003 Å
• b: 14.4863 ± 0.0014 Å
• c: 20.1681 ± 0.0014 Å
• α: 90°
• β: 98.122 ± 0.005°
• γ: 90°
• Cell volume: 2791.5 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No