Crystallography Open Database

Information card for entry 1501646

Preview

Coordinates	1501646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 Cl N O4
Calculated formula	C26 H20 Cl N O4
SMILES	[n+]1(c(cc(c2ccccc12)c1cccc2ccccc12)c1ccccc1)C.Cl(=O)(=O)(=O)[O-]
Title of publication	Formation of a long-lived electron-transfer state of a naphthalene‒quinolinium ion dyad and the π-dimer radical cation
Authors of publication	Kotani, Hiroaki; Ohkubo, Kei; Fukuzumi, Shunichi
Journal of publication	Faraday Discussions
Year of publication	2012
Journal volume	155
Pages of publication	89
a	9.2173 ± 0.0005 Å
b	9.9916 ± 0.0008 Å
c	22.5665 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2078.3 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.0798
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1852
Weighted residual factors for all reflections included in the refinement	0.2084
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation wavelength	0.7107 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.	1501646.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1501646.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501646.cif
33501	2012-02-12	../uploads/cif-deposit/cod/cif Adding structures of 1501646 via cif-deposit CGI script.	1501646.cif