Crystallography Open Database

Information card for entry 1506865

Preview

Coordinates	1506865.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H116 O91 S6
Calculated formula	C108 H116 O91 S6
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
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219205 (current)	2019-10-09	cif/1/ Updated bibliographic information in entries 1506865, 1517119.	1506865.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.	1506865.cif
131991	2015-02-18	cif/1/ (antanas@koala.ibt.lt) Removing extra trailing '&#x0000%' repetitions from 38 CIFs in 1/50/.	1506865.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506865.cif
86399	2013-07-09	smi/1 Adding simplified SMILES for compounds with Z'>1 in subdir 1	1506865.cif
51503	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506865 via cif-deposit CGI script.	1506865.cif