Crystallography Open Database

Information card for entry 1565178

Preview

Coordinates	1565178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.64 H56.23 Cl3.11 N16 O5.46
Calculated formula	C42.6394 H56.2252 Cl3.1072 N16 O5.46045
Title of publication	Chiral, Sequence-Definable Foldamer-Derived Macrocycles
Authors of publication	Warnock, Toyah M. C.; Rajkumar, Sundaram; Fitzpatrick, Matthew; Serpell, Christopher J.; Dingwall, Paul; Knipe, Peter Clarke
Journal of publication	Chemical Science
Year of publication	2021
a	12.00486 ± 0.00004 Å
b	18.58877 ± 0.00003 Å
c	23.79439 ± 0.00004 Å
α	90°
β	96.15 ± 0.005°
γ	90°
Cell volume	5279.29 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.2533
Residual factor for significantly intense reflections	0.1864
Weighted residual factors for all reflections	0.5199
Weighted residual factors for significantly intense reflections	0.4695
Weighted residual factors for all reflections included in the refinement	0.4983
Goodness-of-fit parameter for all reflections included in the refinement	1.7645
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
270581 (current)	2021-11-11	cif/ Adding structures of 1565175, 1565176, 1565177, 1565178 via cif-deposit CGI script.	1565178.cif