Crystallography Open Database

Information card for entry 1505071

Preview

Coordinates	1505071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 O4
Calculated formula	C12 H14 O4
SMILES	CC1(C)Oc2c(O1)cc1c(c2)OC(O1)(C)C
Title of publication	Reversible interchange of charge-transfer versus electron-transfer states in organic electron transfer via cross-exchanges between diamagnetic (donor/acceptor) dyads.
Authors of publication	Sun, Duoli; Rosokha, Sergiy V.; Kochi, Jay K.
Journal of publication	The journal of physical chemistry. B
Year of publication	2007
Journal volume	111
Journal issue	24
Pages of publication	6655 - 6666
a	5.8509 ± 0.0009 Å
b	6.7912 ± 0.001 Å
c	7.6199 ± 0.0012 Å
α	75.221 ± 0.003°
β	85.481 ± 0.003°
γ	79.402 ± 0.003°
Cell volume	287.6 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1997
Weighted residual factors for all reflections included in the refinement	0.2011
Goodness-of-fit parameter for all reflections included in the refinement	1.33
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.	1505071.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505071.cif
45324	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505071 via cif-deposit CGI script.	1505071.cif