Crystallography Open Database

Information card for entry 1551444

Preview

Coordinates	1551444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H33 Fe0.5 N18 O6 S
Calculated formula	C54 H33 Fe0.5 N18 O6 S
SMILES	c1[n](ncn1N1C(=O)c2cccc3cccc(C1=O)c23)[Fe]([n]1cn(cn1)N1C(=O)c2cccc3cccc(C1=O)c23)[n]1cn(cn1)N1C(=O)c2cccc3cccc(C1=O)c23.C(#N)C(C#N)=C([C-](C#N)C#N)SC.C(#N)C.C(#N)C
Title of publication	Interplay between spin-crossover and luminescence in a multifunctional single crystal iron(ii) complex: towards a new generation of molecular sensors
Authors of publication	Benaicha, Bouabdellah; Van Do, Khanh; Yangui, Aymen; Pittala, Narsimhulu; Lusson, Alain; Sy, Mouhamadou; Bouchez, Guillaume; Fourati, Houcem; Gómez-García, Carlos J.; Triki, Smail; Boukheddaden, Kamel
Journal of publication	Chemical Science
Year of publication	2019
a	8.9139 ± 0.0004 Å
b	15.9285 ± 0.0009 Å
c	35.1158 ± 0.0018 Å
α	90°
β	90.474 ± 0.005°
γ	90°
Cell volume	4985.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1757
Residual factor for significantly intense reflections	0.0948
Weighted residual factors for significantly intense reflections	0.1837
Weighted residual factors for all reflections included in the refinement	0.2549
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation probe	x-ray
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
215989 (current)	2019-06-15	cif/ Adding structures of 1551443, 1551444 via cif-deposit CGI script.	1551444.cif