Crystallography Open Database

Information card for entry 4125292

Preview

Coordinates	4125292.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H36 Cl2 N4 O10
Calculated formula	C48 H36 Cl2 N4 O10
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	15.4764 ± 0.0005 Å
b	15.4764 ± 0.0005 Å
c	40.5896 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	9722 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	5
Space group number	91
Hermann-Mauguin space group symbol	P 41 2 2
Hall space group symbol	P 4w 2c
Residual factor for all reflections	0.1227
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.2017
Weighted residual factors for all reflections included in the refinement	0.2251
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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.	4125292.cif
187558	2016-10-26	cif/ Adding structures of 4125292 via cif-deposit CGI script.	4125292.cif