Crystallography Open Database

Information card for entry 4516186

Preview

Coordinates	4516186.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H29 Ir N6 O2
Calculated formula	C40 H29 Ir N6 O2
SMILES	[Ir]123([n]4c(c5c2cccc5)cccc4)([n]2c(c4c3cccc4)cccc2)[n]2ccccc2C(=O)N1c1ccccc1NC(=O)c1ncccc1
Title of publication	Cyclometalated Ir(III) Complex as a Metalloligand and a Selective Cu(II) Sensor: Synthesis and Structural Characterization of a Heterometallic Tetranuclear Ir(III)/Cu(II) Complex.
Authors of publication	Chandrasekhar, Vadapalli; Mahanti, Bani; Pandey, Mrituanjay D.; Narayanan, R. Suriya
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	3
Pages of publication	2786 - 2792
a	13.305 ± 0.003 Å
b	21.832 ± 0.004 Å
c	12.476 ± 0.003 Å
α	90°
β	101.87 ± 0.03°
γ	90°
Cell volume	3546.5 ± 1.4 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1407
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1635
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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
226173 (current)	2019-11-10	cif/ Adding structures of 4516186, 4516187 via cif-deposit CGI script.	4516186.cif