Information card for entry 7041517

Structure parameters

• Formula: C32 H28 F12 Fe N2 P2
• Calculated formula: C32 H28 F12 Fe N2 P2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=C/c1cc2[n+](cc1)CCc1ccc3CC[n+]4ccccc4c3c21)[cH]1[cH]8[cH]7[cH]6[cH]51.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Ferrocenyl helquats: unusual chiral organometallic nonlinear optical chromophores.
• Authors of publication: Buckley, Laura E. R.; Coe, Benjamin J.; Rusanova, Daniela; Sánchez, Sergio; Jirásek, Michael; Joshi, Vishwas D.; Vávra, Jan; Khobragade, Dushant; Pospíšil, Lubomír; Ramešová, Šárka; Císařová, Ivana; Šaman, David; Pohl, Radek; Clays, Koen; Van Steerteghem, Nick; Brunschwig, Bruce S.; Teplý, Filip
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 4
• Pages of publication: 1052 - 1064
• a: 11.4717 ± 0.0004 Å
• b: 11.7174 ± 0.0004 Å
• c: 13.2142 ± 0.0005 Å
• α: 70.568 ± 0.001°
• β: 75.978 ± 0.001°
• γ: 79.815 ± 0.001°
• Cell volume: 1616.13 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No