Crystallography Open Database

Information card for entry 1546795

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Coordinates	1546795.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1',1'',1'''-((porphyrin-5,10,15,20-tetrayltetrakis(benzene-4,1-diyl))tetrakis(methylene))tetrakis(pyridin-2(1H)-one)
Formula	C68 H58 N8 O8
Calculated formula	C68 H58 N8 O8
SMILES	O.O.O=c1n(Cc2ccc(C3=c4[nH]c(=C(c5nc(=C(c6[nH]c(cc6)C(=c6nc3cc6)c3ccc(cc3)Cn3ccccc3=O)c3ccc(cc3)Cn3ccccc3=O)cc5)c3ccc(cc3)Cn3ccccc3=O)cc4)cc2)cccc1.O.O
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	17.1886 ± 0.001 Å
b	7.6152 ± 0.0004 Å
c	20.9922 ± 0.0011 Å
α	90°
β	100.509 ± 0.004°
γ	90°
Cell volume	2701.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.1181
Residual factor for significantly intense reflections	0.0767
Weighted residual factors for significantly intense reflections	0.1949
Weighted residual factors for all reflections included in the refinement	0.2307
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
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
199895 (current)	2017-08-23	cif/ Adding structures of 1546795, 1546796 via cif-deposit CGI script.	1546795.cif