Crystallography Open Database

Information card for entry 1563867

Preview

Coordinates	1563867.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H46 Br2 O6
Calculated formula	C48 H46 Br2 O6
SMILES	Brc1ccc(C2(OC)C=CC(OC)(c3ccc(C4(OC)C=CC(OC)(C=C4)c4ccc(C5(OC)C=CC(OC)(C=C5)c5ccc(Br)cc5)cc4)cc3)C=C2)cc1
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	45.887 ± 0.006 Å
b	6.88 ± 0.0008 Å
c	12.5759 ± 0.0016 Å
α	90°
β	91.572 ± 0.002°
γ	90°
Cell volume	3968.7 ± 0.9 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1372
Weighted residual factors for all reflections included in the refinement	0.1454
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	1563867.cif