Crystallography Open Database

Information card for entry 1519453

1519452 << 1519453 >> 1519454

Preview

Coordinates	1519453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H57 N3 O6
Calculated formula	C45 H45 N3 O3
SMILES	C1(=C\C=C\2C(C)(C)c3ccccc3N2C)C(=O)C(=C\C=C2/C(C)(C)c3ccccc3N2C)C(=O)C(=C\C=C2/C(C)(C)c3ccccc3N2C)C1=O
Title of publication	Subtle structural changes in octupolar merocyanine dyes influence the photosensitized production of singlet oxygen.
Authors of publication	Bregnhøj, Mikkel; Pimenta, Frederico M.; Poronik, Yevgen M.; Gryko, Daniel T.; Ogilby, Peter R.
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2015
Journal volume	14
Journal issue	6
Pages of publication	1138 - 1146
a	40.701 ± 0.012 Å
b	11.574 ± 0.002 Å
c	23.897 ± 0.005 Å
α	90°
β	125.863 ± 0.009°
γ	90°
Cell volume	9123 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1872
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1843
Goodness-of-fit parameter for all reflections included in the refinement	0.833
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
138871 (current)	2015-06-07	cif/ Updating files of 1519453 Original log message: Adding full bibliography for 1519453.cif.	1519453.cif
136000	2015-05-09	cif/ Adding structures of 1519453 via cif-deposit CGI script.	1519453.cif