Crystallography Open Database

Information card for entry 7221710

Preview

Coordinates	7221710.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Zinc (II) 7-[1-(5,10,15,20-tetraphenylporphyrin-2-yl)-1H-[1,2,3]triazol-4-yl-methoxy]-chromen-2-one
Formula	C62 H52 Cl9 N7 O7 Zn
Calculated formula	C62 H52 Cl9 N7 O7 Zn
SMILES	[Zn]123([OH]C)n4c5c(n6nnc(COc7ccc8c(oc(=O)cc8)c7)c6)cc4C(=c4[n]2c(C(=c2n3c(=C(c3ccccc3)c3[n]1c(=C5c1ccccc1)cc3)cc2)c1ccccc1)cc4)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O.OC.CO
Title of publication	Synthesis and photophysical properties of β-triazole bridged porphyrin-coumarin dyads
Authors of publication	Nath, Mahendra; Singh, Dileep Kumar
Journal of publication	RSC Adv.
Year of publication	2015
a	16.046 ± 0.005 Å
b	23.614 ± 0.005 Å
c	16.271 ± 0.005 Å
α	90 ± 0.005°
β	102.957 ± 0.005°
γ	90 ± 0.005°
Cell volume	6008 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1311
Residual factor for significantly intense reflections	0.102
Weighted residual factors for significantly intense reflections	0.2525
Weighted residual factors for all reflections included in the refinement	0.2711
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
152681 (current)	2015-08-01	cif/ Adding structures of 7221710 via cif-deposit CGI script.	7221710.cif