Crystallography Open Database

Information card for entry 4121621

Preview

Coordinates	4121621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H78 N5 O9.5
Calculated formula	C62 H77 N5 O9.5
Title of publication	An efficient approach to mechanically planar chiral rotaxanes.
Authors of publication	Bordoli, Robert J.; Goldup, Stephen M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	13
Pages of publication	4817 - 4820
a	13.6896 ± 0.0003 Å
b	18.8091 ± 0.0004 Å
c	21.8375 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5622.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0493
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4121621.cif
109103	2014-04-08	cif/ Adding structures of 4121621 via cif-deposit CGI script.	4121621.cif