Crystallography Open Database

Information card for entry 4124553

Preview

Coordinates	4124553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112 H210 Cd4 N20 O51
Calculated formula	C112 H80 Cd4 N20 O32
Title of publication	Multicomponent Self-Assembled Metal-Organic [3]Rotaxanes.
Authors of publication	Yang, Yu-Dong; Fan, Chuan-Cai; Rambo, Brett M.; Gong, Han-Yuan; Xu, Li-Jin; Xiang, Jun-Feng; Sessler, Jonathan L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	40
Pages of publication	12966 - 12976
a	34.816 ± 0.005 Å
b	16.277 ± 0.005 Å
c	31.024 ± 0.005 Å
α	90 ± 0.005°
β	98.217 ± 0.005°
γ	90 ± 0.005°
Cell volume	17401 ± 7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.2553
Residual factor for significantly intense reflections	0.142
Weighted residual factors for significantly intense reflections	0.348
Weighted residual factors for all reflections included in the refinement	0.3921
Goodness-of-fit parameter for all reflections included in the refinement	0.849
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4124553.cif
170078	2015-11-06	cif/ Updating files of 4124549, 4124550, 4124551, 4124552, 4124553 Original log message: Adding full bibliography for 4124549--4124553.cif.	4124553.cif
159527	2015-10-02	cif/ Adding structures of 4124553 via cif-deposit CGI script.	4124553.cif