Information card for entry 1554084

Structure parameters

• Formula: C21 H17 Fe N3
• Calculated formula: C21 H17 Fe N3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1nn(c(c1)C)c1ccc(cc1)C#N)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: New Internal-Charge-Transfer Second-Order Nonlinear Optical Chromophores Based on the Donor Ferrocenylpyrazole Moiety
• Authors of publication: Senthilkumar, Kabali; Pizzotti, Maddalena; Thirumoorthy, Krishnan; Di Carlo, Gabriele; Righetto, Stefania; Orbelli Biroli, Alessio; Haukka, Matti; Palanisami, Nallasamy
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2016
• Journal volume: 120
• Journal issue: 36
• Pages of publication: 20277
• a: 15.977 ± 0.0003 Å
• b: 9.55612 ± 0.00014 Å
• c: 11.1645 ± 0.0002 Å
• α: 90°
• β: 104.582 ± 0.0019°
• γ: 90°
• Cell volume: 1649.67 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No