Crystallography Open Database

Information card for entry 1551443

Preview

Coordinates	1551443.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([C-](C#N)C#N)SC)C#N.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	9.0646 ± 0.0007 Å
b	16.0413 ± 0.0011 Å
c	35.656 ± 0.002 Å
α	90°
β	90.122 ± 0.007°
γ	90°
Cell volume	5184.7 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.2196
Residual factor for significantly intense reflections	0.1074
Weighted residual factors for significantly intense reflections	0.2252
Weighted residual factors for all reflections included in the refinement	0.2889
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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.	1551443.cif