Crystallography Open Database

Information card for entry 1567146

Preview

Coordinates	1567146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H42 Cl Ir N4 O P2
Calculated formula	C23 H42 Cl Ir N4 O P2
SMILES	[Ir]1([P](c2[n]1cc[nH]2)(C(C)(C)C)C(C)(C)C)([P](c1[nH]ccn1)(C(C)(C)C)C(C)(C)C)C#[O].[Cl-]
Title of publication	The underappreciated influence of ancillary halide on metal-ligand proton tautomerism.
Authors of publication	Jain, Anant Kumar; Gau, Michael R.; Carroll, Patrick J.; Goldberg, Karen I.
Journal of publication	Chemical science
Year of publication	2022
Journal volume	13
Journal issue	26
Pages of publication	7837 - 7845
a	17.533 ± 0.0004 Å
b	8.1217 ± 0.0001 Å
c	21.3907 ± 0.0005 Å
α	90°
β	111.63 ± 0.003°
γ	90°
Cell volume	2831.5 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.0172
Residual factor for significantly intense reflections	0.015
Weighted residual factors for significantly intense reflections	0.0335
Weighted residual factors for all reflections included in the refinement	0.034
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
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
277104 (current)	2022-08-06	cif/ Updating files of 1567146, 1567147, 1567148, 1567149, 1567150, 1567151, 1567152, 1567153 Original log message: Adding full bibliography for 1567146--1567153.cif.	1567146.cif
276114	2022-06-21	cif/ Adding structures of 1567146, 1567147, 1567148, 1567149, 1567150, 1567151, 1567152, 1567153 via cif-deposit CGI script.	1567146.cif