Crystallography Open Database

Information card for entry 7712054

7712053 << 7712054 >> 7712055

Preview

Coordinates	7712054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H52 Ir N5 O2
Calculated formula	C86 H52 Ir N5 O2
SMILES	[Ir]123(OC(=O)c4[n]1ccc1c4cccc1)([n]1c(n(c4ccccc4)c4c1cccc4)c1c2cc2c(C4(c5c(c6c4cccc6)cccc5)c4c2cccc4)c1)[n]1c2c(n(c1c1c3cc3c(c1)C1(c4c(c5c1cccc5)cccc4)c1c3cccc1)c1ccccc1)cccc2
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	16.8482 ± 0.0008 Å
b	18.347 ± 0.0009 Å
c	22.5335 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	6965.4 ± 0.6 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297.15 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	7712054.cif
280133	2023-01-06	cif/ Adding structures of 7712052, 7712053, 7712054 via cif-deposit CGI script.	7712054.cif