Crystallography Open Database

Information card for entry 1508146

Preview

Coordinates	1508146.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	OP8NO2
Formula	C71 H74.5 N5.5 O20
Calculated formula	C71 H74.5 N5.5 O20
SMILES	c1(cc(c(cc1c1cc(c(cc1c1cc(c(cc1c1cc(c(cc1c1cc(c(cc1c1cc(c(cc1c1cc(c(cc1c1cc(c(cc1N(=O)=O)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC)N(=O)=O.N#CC.N#CC.N#CC.N#CC
Title of publication	Redox-responsive molecular helices with highly condensed π-clouds.
Authors of publication	Ohta, Eisuke; Sato, Hiroyasu; Ando, Shinji; Kosaka, Atsuko; Fukushima, Takanori; Hashizume, Daisuke; Yamasaki, Mikio; Hasegawa, Kimiko; Muraoka, Azusa; Ushiyama, Hiroshi; Yamashita, Koichi; Aida, Takuzo
Journal of publication	Nature chemistry
Year of publication	2011
Journal volume	3
Journal issue	1
Pages of publication	68 - 73
a	26.465 ± 0.0005 Å
b	13.3084 ± 0.0002 Å
c	20.9193 ± 0.0004 Å
α	90°
β	116.126 ± 0.0007°
γ	90°
Cell volume	6615.1 ± 0.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1508146.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508146.cif
62692	2012-07-09	cif/ Adding structures of 1508146 via cif-deposit CGI script.	1508146.cif