Crystallography Open Database

Information card for entry 1519650

1519649 << 1519650 >> 1519651

Preview

Coordinates	1519650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H45 N3 O6
Calculated formula	C52 H45 N3 O6
SMILES	N(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(cc1)C#Cc1c(OC)c(OC)c(c(OC)c1OC)C#Cc1cc(c(cc1C)c1cnc(cc1)c1ncccc1)C
Title of publication	Tetramethoxybenzene is a Good Building Block for Molecular Wires: Insights from Photoinduced Electron Transfer.
Authors of publication	Heinz, Luisa G.; Yushchenko, Oleksandr; Neuburger, Markus; Vauthey, Eric; Wenger, Oliver S.
Journal of publication	The journal of physical chemistry. A
Year of publication	2015
Journal volume	119
Journal issue	22
Pages of publication	5676
a	11.8085 ± 0.0009 Å
b	15.4553 ± 0.0012 Å
c	25.507 ± 0.002 Å
α	73.327 ± 0.003°
β	88.656 ± 0.003°
γ	71.56 ± 0.003°
Cell volume	4218.8 ± 0.6 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for all reflections	0.0767
Weighted residual factors for significantly intense reflections	0.0693
Weighted residual factors for all reflections included in the refinement	0.0688
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
138288 (current)	2015-06-05	cif/ Updating files of 1519650 Original log message: Adding full bibliography for 1519650.cif.	1519650.cif
136569	2015-05-15	cif/ Adding structures of 1519650 via cif-deposit CGI script.	1519650.cif