Crystallography Open Database

Information card for entry 7062135

Preview

Coordinates	7062135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H29 Ir N4 O5 S
Calculated formula	C38 H29 Ir N4 O5 S
SMILES	[Ir]123([n]4c(nccc4)S1)([n]1c4ccccc4c(C(=O)OC)cc1c1c2cccc1)[n]1c2ccccc2c(C(=O)OC)cc1c1c3cccc1.O
Title of publication	Phosphorescent cyclometalated Ir(iii) complexes comprising chelating thiolate ligands as pH-activatable sensors
Authors of publication	Paziresh, Sareh; Aghakhanpour, Reza Babadi; Shahsavari, Hamid R.; Dolatyari, Vahideh; Ara, Irene; Nabavizadeh, S. Masoud
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	3
Pages of publication	1378 - 1387
a	9.1852 ± 0.0007 Å
b	12.9336 ± 0.0007 Å
c	13.8984 ± 0.0008 Å
α	96.688 ± 0.002°
β	100.159 ± 0.002°
γ	92.89 ± 0.002°
Cell volume	1609.9 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.412
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
281544 (current)	2023-03-04	cif/ Updating files of 7062135, 7062136 Original log message: Adding full bibliography for 7062135--7062136.cif.	7062135.cif
279753	2022-12-07	cif/ Adding structures of 7062135, 7062136 via cif-deposit CGI script.	7062135.cif