Crystallography Open Database

Information card for entry 1563862

Preview

Coordinates	1563862.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H68
Calculated formula	C81 H68
SMILES	c12ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1cc3c(c4c5c(c(c4c3cc1)c1c(cc(cc1C)C)C)cc(c1ccc(c3ccc(c4ccc2cc4)cc3)cc1)cc5)c1c(cc(cc1C)C)C.CCCCC
Title of publication	Enantiopure nanohoops through racemic resolution of diketo[n]CPPs by chiral derivatization as precursors to DBP[n]CPPs
Authors of publication	Wassy, Daniel; Hermann, Mathias; Wössner, Jan S.; Frédéric, Lucas; Pieters, Grégory; Esser, Birgit
Journal of publication	Chemical Science
Year of publication	2021
a	8.025 ± 0.002 Å
b	26.772 ± 0.007 Å
c	27.166 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	5836 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266881 (current)	2021-07-02	cif/ Adding structures of 1563860, 1563861, 1563862, 1563863, 1563864, 1563865, 1563866, 1563867, 1563868 via cif-deposit CGI script.	1563862.cif