Crystallography Open Database

Information card for entry 1552988

Preview

Coordinates	1552988.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Macrocycle + axle
Formula	C76 H88 I N7 O6
Calculated formula	C76 H88 I N7 O6
Title of publication	Evaluation of multivalency as an organization principle for the efficient synthesis of doubly and triply threaded amide rotaxanes
Authors of publication	Kaufmann, Lena; Traulsen, Nora L.; Springer, Andreas; Schröder, Hendrik V.; Mäkelä, Toni; Rissanen, Kari; Schalley, Christoph A.
Journal of publication	Org. Chem. Front.
Year of publication	2014
Journal volume	1
Journal issue	5
Pages of publication	521
a	17.0807 ± 0.0005 Å
b	9.587 ± 0.0003 Å
c	20.1987 ± 0.0006 Å
α	90°
β	93.695 ± 0.003°
γ	90°
Cell volume	3300.72 ± 0.17 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1058
Residual factor for significantly intense reflections	0.1014
Weighted residual factors for significantly intense reflections	0.2315
Weighted residual factors for all reflections included in the refinement	0.2347
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
232934 (current)	2019-11-23	cif/ Adding structures of 1552988 via cif-deposit CGI script.	1552988.cif