Information card for entry 7220985

Structure parameters

• Formula: C34 H22 Fe
• Calculated formula: C34 H22 Fe
• SMILES: [Fe]12345678([c]9(c%10cccc(C#Cc%11ccc%12ccc%13cccc%14ccc%11c%12c%13%14)c%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synergistic effect of donors on tetracyanobutadine (TCBD) substituted ferrocenyl pyrenes
• Authors of publication: Dhokale, Bhausaheb; Jadhav, Thaksen; Mobin, Shaikh M.; Misra, Rajneesh
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 71
• Pages of publication: 57692
• a: 7.7281 ± 0.0002 Å
• b: 10.2249 ± 0.0003 Å
• c: 29.6634 ± 0.0012 Å
• α: 90°
• β: 90.696 ± 0.003°
• γ: 90°
• Cell volume: 2343.8 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No