Crystallography Open Database

Information card for entry 7712052

7712051 << 7712052 >> 7712053

Preview

Coordinates	7712052.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H48 Ir N5 O2
Calculated formula	C66 H48 Ir N5 O2
SMILES	[Ir]123([n]4c(c5c(cc4)cccc5)C(=O)O1)([n]1c(n(c4c1cccc4)c1ccccc1)c1c2cc2c(c1)C(c1ccccc21)(C)C)[n]1c(n(c2ccccc12)c1ccccc1)c1c3cc2c(c1)C(c1c2cccc1)(C)C
Title of publication	AIE-active Ir(III) complexes as type-I dominant photosensitizers for efficient photodynamic therapy.
Authors of publication	Tong, Jialin; Yang, Xinyue; Song, Xiaoxian; Liang, Jie; Huang, Shanshan; Mao, Huiting; Akhtar, Mansoor; Liu, Ao; Shan, Guo-Gang; Li, Guangfu
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	4
Pages of publication	1105 - 1112
a	17.0548 ± 0.0008 Å
b	18.1638 ± 0.0008 Å
c	19.8406 ± 0.0009 Å
α	90°
β	97.298 ± 0.003°
γ	90°
Cell volume	6096.4 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.01 K
Number of distinct elements	5
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	0.0533
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0834
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
283279 (current)	2023-05-05	cif/ Updating files of 7712052, 7712053, 7712054 Original log message: Adding full bibliography for 7712052--7712054.cif.	7712052.cif
280133	2023-01-06	cif/ Adding structures of 7712052, 7712053, 7712054 via cif-deposit CGI script.	7712052.cif