Information card for entry 1554083

Structure parameters

• Formula: C20 H17 F Fe N2
• Calculated formula: C20 H17 F Fe N2
• 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: 15.4527 ± 0.0002 Å
• b: 9.963 ± 0.0001 Å
• c: 10.9741 ± 0.0002 Å
• α: 90°
• β: 109.922 ± 0.002°
• γ: 90°
• Cell volume: 1588.41 ± 0.04 ų
• Number of distinct elements: 5
• 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: 0.031
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No