Crystallography Open Database

Information card for entry 1517119

Preview

Coordinates	1517119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H58 O45.5 S3
Calculated formula	C54 H58 O45.5 S3
SMILES	[C@@H]12[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]8[C@H](O)[C@@H](O)[C@H](O2)[C@H](O8)CO)[C@H](O7)CO)[C@H](O6)CO)[C@H](O5)CO)[C@H](O4)CO)[C@H](O3)CO)[C@H](O1)CO.[C@@H]12[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]8[C@H](O)[C@@H](O)[C@H](O2)[C@H](O8)CO)[C@H](O7)CO)[C@H](O6)CO)[C@H](O5)CO)[C@H](O4)CO)[C@H](O3)CO)[C@H](O1)CO.s1c(ccc1)c1sccc1.s1c(ccc1)c1sccc1.s1c(ccc1)c1sccc1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Crystal Structure of the Complex of β-Cyclodextrin with Bithiophene and Their Oxidative Polymerization in Water
Authors of publication	Takashima, Yoshinori; Oizumi, Yoshihumi; Sakamoto, Kazuya; Miyauchi, Masahiko; Kamitori, Shigehiro; Harada, Akira
Journal of publication	Macromolecules
Year of publication	2004
Journal volume	37
Journal issue	11
Pages of publication	3962 - 3964
a	15.184 ± 0.012 Å
b	32.51 ± 0.02 Å
c	15.639 ± 0.01 Å
α	90°
β	102.62 ± 0.07°
γ	90°
Cell volume	7533 ± 9 Å³
Cell temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.171
Residual factor for significantly intense reflections	0.1163
Weighted residual factors for significantly intense reflections	0.2809
Weighted residual factors for all reflections included in the refinement	0.2937
Goodness-of-fit parameter for all reflections included in the refinement	1.589
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Duplicate of	1506865
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219206 (current)	2019-10-09	cif/1/ Marked entry 1517119 as a duplicate of entry 1506865.	1517119.cif
219205	2019-10-09	cif/1/ Updated bibliographic information in entries 1506865, 1517119.	1517119.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1517119.cif
120359	2014-07-15	cif/ Adding structures of 1517119 via cif-deposit CGI script.	1517119.cif