Crystallography Open Database

Information card for entry 1565206

Preview

Coordinates	1565206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H58 I4 N4 Ni O3
Calculated formula	C44 H46 I4 N4 Ni
SMILES	c1(c(c(c2C(=c3c(c(c([n]3[Ni]3(n12)[n]1c(c(c(c1=C(c1c(c(c(n31)C)I)C)c1c(cc(cc1C)C)C)C)I)C)C)I)C)c1c(cc(cc1C)C)C)C)I)C
Title of publication	Metal dipyrrin complexes as potential photosensitizers for photodynamic therapy
Authors of publication	Karges, Johannes; Blacque, Olivier; Gasser, Gilles
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	505
Pages of publication	119482
a	14.6512 ± 0.0005 Å
b	44.3536 ± 0.0014 Å
c	17.5398 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	11397.9 ± 0.6 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	6
Space group number	68
Hermann-Mauguin space group symbol	C c c a :2
Hall space group symbol	-C 2a 2ac
Residual factor for all reflections	0.1018
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1863
Weighted residual factors for all reflections included in the refinement	0.2089
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270644 (current)	2021-11-15	cif/ Adding structures of 1565206, 1565207 via cif-deposit CGI script.	1565206.cif