Crystallography Open Database

Information card for entry 1554084

Preview

Coordinates	1554084.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
236549 (current)	2019-11-24	cif/ Adding structures of 1554082, 1554083, 1554084, 1554085 via cif-deposit CGI script.	1554084.cif