Crystallography Open Database

Information card for entry 7228385

Preview

Coordinates	7228385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H33 Cl3 F6 Ir N6 P
Calculated formula	C21 H33 Cl3 F6 Ir N6 P
SMILES	[Ir]12345(Cl)(c6n(CC)n[n+](c6c6[n+](nn(CC)c56)C)C)[c]5([c]2(C)[c]4([c]1(C)[c]35C)C)C.[P](F)(F)(F)(F)(F)[F-].ClCCl
Title of publication	Reactions between hydroxyl-substituted alkylperoxy radicals and Criegee intermediates: correlations of the electronic characteristics of methyl substituents and the reactivity.
Authors of publication	Zhao, Qiangli; Liu, Fengyi; Wang, Weina; Li, Chunying; Lü, Jian; Wang, Wenliang
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2017
a	7.6814 ± 0.0014 Å
b	12.408 ± 0.002 Å
c	16.186 ± 0.003 Å
α	78.662 ± 0.004°
β	85.451 ± 0.004°
γ	72.021 ± 0.004°
Cell volume	1438.4 ± 0.4 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1389
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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
197515 (current)	2017-06-05	cif/ Adding structures of 7228383, 7228384, 7228385 via cif-deposit CGI script.	7228385.cif