Information card for entry 7037631

Structure parameters

• Formula: C41 H25 B F2 Fe N6
• Calculated formula: C41 H25 B F2 Fe N6
• SMILES: [Fe]12345678([c]9(C(=C(C#N)C#N)C(=C(C#N)C#N)/C(=C/C%10=c%11[n]([B](F)(F)n%12c%10ccc%12)ccc%11)c%10ccc(cc%10)c%10ccccc%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Tetracyanobutadiene functionalized ferrocenyl BODIPY dyes.
• Authors of publication: Dhokale, Bhausaheb; Jadhav, Thaksen; Mobin, Shaikh M.; Misra, Rajneesh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 4
• Pages of publication: 1476 - 1483
• a: 9.5205 ± 0.0004 Å
• b: 15.8198 ± 0.0004 Å
• c: 22.5477 ± 0.0006 Å
• α: 90°
• β: 98.075 ± 0.003°
• γ: 90°
• Cell volume: 3362.29 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0491
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No