Crystallography Open Database

Information card for entry 1504836

Preview

Coordinates	1504836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58.5 H64 Cl F6 N2 P
Calculated formula	C58 H60 Cl F6 N2 P
Title of publication	Stable near-infrared anionic polymethine dyes: structure, photophysical, and redox properties.
Authors of publication	Bouit, Pierre-Antoine; Di Piazza, Emmanuel; Rigaut, Stéphane; Le Guennic, Boris; Aronica, Christophe; Toupet, Loïc; Andraud, Chantal; Maury, Olivier
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	19
Pages of publication	4159 - 4162
a	9.6645 ± 0.0007 Å
b	14.125 ± 0.001 Å
c	20.717 ± 0.001 Å
α	75.165 ± 0.006°
β	87.153 ± 0.006°
γ	69.688 ± 0.007°
Cell volume	2561.4 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.152
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	0.729
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504836.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504836.cif
42404	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504836, 1504837 via cif-deposit CGI script.	1504836.cif