Crystallography Open Database

Information card for entry 1546796

Preview

Coordinates	1546796.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,10,15,20-tetrakis(4-(bromomethyl)phenyl)porphyrin
Formula	C48 H34 Br4 N4
Calculated formula	C48 H34 Br4 N4
SMILES	BrCc1ccc(C2=c3[nH]c(=C(c4nc(=C(c5[nH]c(C(=c6nc2cc6)c2ccc(cc2)CBr)cc5)c2ccc(cc2)CBr)cc4)c2ccc(cc2)CBr)cc3)cc1
Title of publication	Delayed release singlet oxygen sensitizers based on pyridone-appended porphyrins
Authors of publication	Callaghan, Susan; Filatov, Mikhail A.; Sitte, Elisabeth; Savoie, Huguette; Boyle, Ross W.; Flanagan, Keith; Senge, Mathias O.
Journal of publication	Photochem. Photobiol. Sci.
Year of publication	2017
a	15.8019 ± 0.0013 Å
b	8.9658 ± 0.0007 Å
c	14.5051 ± 0.0012 Å
α	90°
β	107.3 ± 0.001°
γ	90°
Cell volume	1962.1 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
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
199895 (current)	2017-08-23	cif/ Adding structures of 1546795, 1546796 via cif-deposit CGI script.	1546796.cif