Crystallography Open Database

Information card for entry 1554082

Preview

Coordinates	1554082.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 Fe N2 O
Calculated formula	C21 H18 Fe N2 O
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1nn(c2ccc(C=O)cc2)c(C)c1)[cH]1[cH]8[cH]7[cH]6[cH]51
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	14.5623 ± 0.0002 Å
b	7.70158 ± 0.00008 Å
c	16.3082 ± 0.0003 Å
α	90°
β	115.411 ± 0.002°
γ	90°
Cell volume	1652.06 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
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	0.0309
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0749
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	1554082.cif