Crystallography Open Database

Information card for entry 1503856

Preview

Coordinates	1503856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 O6
Calculated formula	C28 H36 O6
SMILES	O(c1cc2c(cc1OC)CC1Cc3c(cc(OC)c(OC)c3)CC(C2)C21OCC(CO2)(C)C)C
Title of publication	Molecular actuator: redox-controlled clam-like motion in a bichromophoric electron donor.
Authors of publication	Chebny, Vincent J.; Shukla, Ruchi; Lindeman, Sergey V.; Rathore, Rajendra
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	9
Pages of publication	1939 - 1942
a	9.8164 ± 0.0016 Å
b	26.656 ± 0.004 Å
c	18.42 ± 0.003 Å
α	90°
β	90 ± 0.002°
γ	90°
Cell volume	4819.9 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0898
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1388
Weighted residual factors for all reflections included in the refinement	0.1528
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71073 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.	1503856.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503856.cif
39145	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503856 via cif-deposit CGI script.	1503856.cif