Crystallography Open Database

Information card for entry 4125294

Preview

Coordinates	4125294.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H36 N4 O9
Calculated formula	C45 H36 N4 O9
SMILES	O=C1N2[C@H]3[C@H](N4C(=O)c5cc(c6ccc7C(=O)N([C@H]8[C@H](N9C(=O)c%10cc(c%11ccc1c(c%11)C2=O)ccc%10C9=O)CCCC8)C(=O)c7c6)ccc5C4=O)CCCC3.OC
Title of publication	Supramolecular Double-Helix Formation by Diastereoisomeric Conformations of Configurationally Enantiomeric Macrocycles.
Authors of publication	Samanta, Avik; Liu, Zhichang; Nalluri, Siva Krishna Mohan; Zhang, Yu; Schatz, George C.; Stoddart, J. Fraser
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	43
Pages of publication	14469 - 14480
a	32.045 ± 0.004 Å
b	8.258 ± 0.0009 Å
c	14.0706 ± 0.0015 Å
α	90°
β	97.5 ± 0.003°
γ	90°
Cell volume	3691.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
187911 (current)	2016-11-06	cif/ Updating files of 4125292, 4125293, 4125294 Original log message: Adding full bibliography for 4125292--4125294.cif.	4125294.cif
187560	2016-10-26	cif/ Adding structures of 4125294 via cif-deposit CGI script.	4125294.cif