Crystallography Open Database

Information card for entry 1559338

Preview

Coordinates	1559338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C195 H198 Cl Fe2 N30 O35 S2
Calculated formula	C195 H198 Cl Fe2 N30 O35 S2
SMILES	[Fe]12([Fe]3([S]1CN(C[S]23)Cc1c2nc(C(=O)Nc3nc4c(c(OCC(C)C)c3)cc3c(nc(C(=O)Nc5nc6c(c(OCC(C)C)c5)cc5c(nc(C(=O)Nc7nc8c(c(OCC(C)C)c7)cc7c(nc(C(=O)Nc9nc%10c(c(OC[C](C)C)c9)cc9c(OCC(C)C)cc(nc9c%10)C(=O)OC)cc7OCC(C)C)c8)cc5OCC(C)C)c6)cc3OCC(C)C)c4)cc(OCC(C)C)c2cc2c1nc(C(=O)Nc1nc3nc(cc(OCC(C)C)c3cc1)C(=O)Nc1nc3nc(C(=O)Nc4nc(NC(=O)c5nc6c(cccc6NC(=O)c6nc7c(c(OCC(C)C)c6)cccc7NC(=O)c6nc7c(N(=O)=O)cccc7c(OCC(C)C)c6)c(OCC(C)C)c5)ccc4)cc(OCC(C)C)c3cc1)cc2OCC(C)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].Clc1ccccc1
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	17.496 ± 0.004 Å
b	21.656 ± 0.004 Å
c	33.846 ± 0.007 Å
α	97.71 ± 0.03°
β	104.52 ± 0.03°
γ	97.62 ± 0.03°
Cell volume	12116 ± 5 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1555
Residual factor for significantly intense reflections	0.089
Weighted residual factors for significantly intense reflections	0.2277
Weighted residual factors for all reflections included in the refinement	0.2566
Goodness-of-fit parameter for all reflections included in the refinement	0.873
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.	1559338.cif