Crystallography Open Database

Information card for entry 1551342

Preview

Coordinates	1551342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C238 H226 N40 O44
Calculated formula	C238 H226 N40 O44
SMILES	O=N(=O)c1cccc2c1nc(C(=O)Nc1cccc3c1nc(C(=O)Nc1cccc4c1nc(C(=O)Nc1cccc5c1nc(C(=O)NCc1cc(cc(C(=O)Nc6cccc7c6nc(C(=O)Nc6cccc8c6nc(C(=O)Nc6cccc9c6nc(C(=O)Nc6cccc%10c6nc(C(=O)NNC(=O)c6c(OCC(C)C)cc(C(=O)NNC(=O)c%11nc%12c(NC(=O)c%13nc%14c(NC(=O)c%15nc%16c(NC(=O)c%17nc%18c(NC(=O)c%19nc(CNC(=O)c%20nc%21c(NC(=O)c%22nc%23c(NC(=O)c%24nc%25c(NC(=O)c%26nc%27c(N(=O)=O)cccc%27c(c%26)OCC(C)C)cccc%25c(c%24)O)cccc%23c(OCC(C)C)c%22)cccc%21c(OCC(C)C)c%20)cc(c%19)O)cccc%18c(c%17)OCC(C)C)cccc%16c(c%15)O)cccc%14c(OCC(C)C)c%13)cccc%12c(c%11)OCC(C)C)c(OCC(C)C)c6)cc%10OCC(C)C)cc9OCC(C)C)cc8O)cc7OCC(C)C)n1)O)cc5OCC(C)C)cc4OCC(C)C)cc3O)cc2OCC(C)C
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	27.392 ± 0.006 Å
b	35.87 ± 0.007 Å
c	28.337 ± 0.006 Å
α	90°
β	90.14 ± 0.03°
γ	90°
Cell volume	27842 ± 10 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1185
Residual factor for significantly intense reflections	0.1048
Weighted residual factors for significantly intense reflections	0.2709
Weighted residual factors for all reflections included in the refinement	0.28
Goodness-of-fit parameter for all reflections included in the refinement	1.757
Diffraction radiation wavelength	0.8 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
215839 (current)	2019-06-11	cif/ Adding structures of 1551342 via cif-deposit CGI script.	1551342.cif