Crystallography Open Database

Information card for entry 1505067

Preview

Coordinates	1505067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 Cl N O7
Calculated formula	C22 H21 Cl N O7
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	10.188 ± 0.003 Å
b	10.745 ± 0.003 Å
c	10.888 ± 0.003 Å
α	72.261 ± 0.006°
β	66.57 ± 0.006°
γ	83.284 ± 0.006°
Cell volume	1041.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2275
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	0.629
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1505067.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505067.cif
45320	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505067 via cif-deposit CGI script.	1505067.cif