Crystallography Open Database

Information card for entry 1559340

Preview

Coordinates	1559340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C200 H206 Cl6 Fe2 N30 O37 S2
Calculated formula	C200 H206 Cl6 Fe2 N30 O37 S2
SMILES	CC(C)COc1cc(C(=O)Nc2nc3cc4nc(cc(OCC(C)C)c4cc3c(c2)OCC(C)C)C(=O)N(c2nc3cc4nc(cc(OCC(C)C)c4cc3c(c2)OCC(C)C)C(=O)Nc2nc3cc4nc(cc(OCC(C)C)c4cc3c(c2)OCC(C)C)C(=O)Nc2nc3cc4nc(cc(OCC(C)C)c4cc3c(c2)OCC(C)C)C(=O)OC)Cc2ccc(OC)cc2OC)nc2c(c3c(cc12)c(cc(n3)C(=O)Nc1nc2nc(C(=O)Nc3nc4nc(C(=O)Nc5nc(NC(=O)c6cc(c7cccc(NC(=O)c8cc(c9cccc(NC(=O)c%10cc(c%11cccc(N(=O)=O)c%11n%10)OCC(C)C)c9n8)OCC(C)C)c7n6)OCC(C)C)ccc5)cc(OCC(C)C)c4cc3)cc(OCC(C)C)c2cc1)OCC(C)C)CN1C[S]2[Fe]3([S](C1)[Fe]23(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].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	26.6118 ± 0.0013 Å
b	29.0835 ± 0.0013 Å
c	36.1175 ± 0.0012 Å
α	83.259 ± 0.003°
β	82.984 ± 0.003°
γ	68.182 ± 0.004°
Cell volume	25678 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.2194
Residual factor for significantly intense reflections	0.117
Weighted residual factors for significantly intense reflections	0.226
Weighted residual factors for all reflections included in the refinement	0.2564
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	1559340.cif