Crystallography Open Database

Information card for entry 7703667

Preview

Coordinates	7703667.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	smp_09
Formula	C35 H32 Fe2 N3 O
Calculated formula	C35 H31 Fe2 N3 O
SMILES	[Fe]12345678([cH]9[cH]2[cH]4[c]1([cH]39)/C=C/c1nc([nH]c1/C=C/[c]12[cH]3[Fe]49%10%11%12%131([cH]1[cH]4[cH]9[cH]%12[cH]%131)[cH]3[cH]%10[cH]2%11)c1ccc(C#N)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81.CO
Title of publication	NLO-active Y-shaped ferrocene conjugated imidazole chromophores as precursors for SHG polymeric films.
Authors of publication	Prabu, Selvam; David, Ezhumalai; Viswanathan, Thamodharan; Thirumoorthy, Krishnan; Panda, Tamas; Dragonetti, Claudia; Colombo, Alessia; Marinotto, Daniele; Righetto, Stefania; Roberto, Dominique; Palanisami, Nallasamy
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	6
Pages of publication	1854 - 1863
a	21.827 ± 0.002 Å
b	11.6814 ± 0.001 Å
c	22.747 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5799.8 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1634
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.133
Weighted residual factors for all reflections included in the refinement	0.1884
Goodness-of-fit parameter for all reflections included in the refinement	0.863
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
248771 (current)	2020-03-04	cif/ Adding structures of 7703667 via cif-deposit CGI script.	7703667.cif