Crystallography Open Database

Information card for entry 4105330

Preview

Coordinates	4105330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H110 N2 O32
Calculated formula	C75 H110 N2 O32
SMILES	O1[C@@H]([C@H]2O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]([C@@H](O[C@H]7O[C@@H]([C@@H](O[C@@H]1[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]7OC)COC)[C@H](OC)[C@H]6OC)COC)[C@H](OC)[C@H]5OC)COC)[C@H](OC)[C@H]4OC)COC)[C@H](OC)[C@H]3OC)COC)COc1cc(NC(=O)C)ccc1C#Cc1ccc(cc1)c1ccc(N)cc1.O
Title of publication	Synthesis of Organic-Soluble Conjugated Polyrotaxanes by Polymerization of Linked Rotaxanes
Authors of publication	Jun Terao; Susumu Tsuda; Yuji Tanaka; Kento Okoshi; Tetsuaki Fujihara; Yasushi Tsuji; Nobuaki Kambe
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	16004 - 16005
a	14.485 ± 0.003 Å
b	19.552 ± 0.004 Å
c	29.126 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	8249 ± 3 Å³
Cell temperature	153.1 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 significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.2319
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
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.	4105330.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105330.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105330.cif
30525	2011-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4105330 via cif-deposit CGI script.	4105330.cif