Crystallography Open Database

Information card for entry 1515069

Preview

Coordinates	1515069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H94 O12
Calculated formula	C84 H94 O12
SMILES	c12ccc(cc1)c1ccc(cc1)c1ccc(cc1)C1(CCC(CC1)(OCOC)c1ccc(cc1)c1ccc(cc1)C1(CCC(CC1)(OCOC)c1ccc(cc1)c1ccc(cc1)C1(CCC2(CC1)OCOC)OCOC)OCOC)OCOC.c1ccccc1.c1ccccc1
Title of publication	Size-selective synthesis of [9]‒[11] and [13]cycloparaphenylenes
Authors of publication	Ishii, Yuuki; Nakanishi, Yusuke; Omachi, Haruka; Matsuura, Sanae; Matsui, Katsuma; Shinohara, Hisanori; Segawa, Yasutomo; Itami, Kenichiro
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	7
Pages of publication	2340
a	9.824 ± 0.004 Å
b	20.306 ± 0.008 Å
c	36.358 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	7253 ± 5 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
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	0.1016
Residual factor for significantly intense reflections	0.0877
Weighted residual factors for significantly intense reflections	0.2429
Weighted residual factors for all reflections included in the refinement	0.2575
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515069.cif
110857	2014-04-20	cif/ Adding structures of 1515069 via cif-deposit CGI script.	1515069.cif