Crystallography Open Database

Information card for entry 1518735

Preview

Coordinates	1518735.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H34 N4 O4
Calculated formula	C46 H34 N4 O4
SMILES	O=N(=O)c1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(N(=O)=O)cc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
Title of publication	Comparison between Theoretically and Experimentally Determined Electronic Properties: Applications to Two-Photon Singlet Oxygen Sensitizers.
Authors of publication	Nielsen, Christian Benedikt Orea; Sørensen, Henning Osholm; Kongsted, Jacob
Journal of publication	The journal of physical chemistry. A
Year of publication	2015
Journal volume	119
Journal issue	10
Pages of publication	1906 - 1916
a	10.981 ± 0.002 Å
b	16.009 ± 0.0019 Å
c	19.987 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3513.6 ± 0.8 Å³
Cell temperature	122 ± 1 K
Ambient diffraction temperature	122 ± 1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0908
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1469
Weighted residual factors for all reflections included in the refinement	0.1686
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	1518735.cif
134846	2015-04-04	cif/ Updating files of 1518735, 1518736, 1518737 Original log message: Adding full bibliography for 1518735--1518737.cif.	1518735.cif
132018	2015-02-19	cif/ Adding structures of 1518735 via cif-deposit CGI script.	1518735.cif