Crystallography Open Database

Information card for entry 1559337

Preview

Coordinates	1559337.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	q3pn2afe
Formula	C107 H105 Cl9 Fe2 N19 O23 S2
Calculated formula	C107 H105 Cl9 Fe2 N19 O23 S2
SMILES	[Fe]12([Fe]3([S]1CN(C[S]23)C[n+]1c2nc(cc(OCC(C)C)c2cc2c1nc(C(=O)OC)cc2OCC(C)C)C(=O)Nc1nc2nc(C(=O)Nc3nc4nc(C(=O)Nc5nc(NC(=O)c6nc7c(NC(=O)c8nc9c(c(OCC(C)C)c8)cccc9NC(=O)c8nc9c(c(OCC(C)C)c8)cccc9N(=O)=O)cccc7c(OCC(C)C)c6)ccc5)cc(OCC(C)C)c4cc3)cc(OCC(C)C)c2cc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Aromatic foldamers as scaffolds for metal second coordination sphere design
Authors of publication	Meunier, Antoine; Singleton, Michael; Kauffmann, Brice; Granier, Thierry; Lautrette, Guillaume; Ferrand, Yann; Huc, Ivan
Journal of publication	Chemical Science
Year of publication	2020
a	42.379 ± 0.009 Å
b	22.277 ± 0.005 Å
c	31.801 ± 0.006 Å
α	90°
β	98.36 ± 0.03°
γ	90°
Cell volume	29704 ± 11 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1747
Residual factor for significantly intense reflections	0.1284
Weighted residual factors for significantly intense reflections	0.3409
Weighted residual factors for all reflections included in the refinement	0.3765
Goodness-of-fit parameter for all reflections included in the refinement	1.132
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258320 (current)	2020-10-13	cif/ Adding structures of 1559336, 1559337, 1559338, 1559339, 1559340 via cif-deposit CGI script.	1559337.cif