Information card for entry 7703667

Structure parameters

• Common name: smp_09
• Formula: C35 H32 Fe2 N3 O
• Calculated formula: C35 H31 Fe2 N3 O
• SMILES: [Fe]12345678([cH]9[cH]2[cH]4[c]1([cH]39)/C=C/c1nc([nH]c1/C=C/[c]12[cH]3[Fe]49%10%11%12%131([cH]1[cH]4[cH]9[cH]%12[cH]%131)[cH]3[cH]%10[cH]2%11)c1ccc(C#N)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81.CO
• Title of publication: NLO-active Y-shaped ferrocene conjugated imidazole chromophores as precursors for SHG polymeric films.
• Authors of publication: Prabu, Selvam; David, Ezhumalai; Viswanathan, Thamodharan; Thirumoorthy, Krishnan; Panda, Tamas; Dragonetti, Claudia; Colombo, Alessia; Marinotto, Daniele; Righetto, Stefania; Roberto, Dominique; Palanisami, Nallasamy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 6
• Pages of publication: 1854 - 1863
• a: 21.827 ± 0.002 Å
• b: 11.6814 ± 0.001 Å
• c: 22.747 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5799.8 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1634
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No