Crystallography Open Database

Information card for entry 1551346

Preview

Coordinates	1551346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112 H104 N18 O21
Calculated formula	C112 H104 N18 O21
SMILES	O=N(=O)c1cccc2c1nc(cc2OCC(C)C)C(=O)Nc1cccc2c1nc(cc2O)C(=O)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)NCc1cc(cc(n1)C(=O)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)Nc1cccc2c1nc(cc2O)C(=O)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)OC)O
Title of publication	Designing cooperatively folded abiotic uni- and multimolecular helix bundles
Authors of publication	Soumen De; Bo Chi; Thierry Granier; Ting Qi; Victor Maurizot; Ivan Huc
Journal of publication	Nature Chemistry
Year of publication	2018
Journal volume	10
Pages of publication	51 - 57
a	25.286 ± 0.005 Å
b	26.901 ± 0.005 Å
c	27.418 ± 0.006 Å
α	108.71 ± 0.03°
β	107.77 ± 0.03°
γ	109.81 ± 0.03°
Cell volume	14718 ± 10 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1282
Residual factor for significantly intense reflections	0.1021
Weighted residual factors for significantly intense reflections	0.2517
Weighted residual factors for all reflections included in the refinement	0.2747
Goodness-of-fit parameter for all reflections included in the refinement	0.949
Diffraction radiation wavelength	0.8 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
215843 (current)	2019-06-11	cif/ Adding structures of 1551346 via cif-deposit CGI script.	1551346.cif