Crystallography Open Database

Information card for entry 4087842

Preview

Coordinates	4087842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H6 Cl F36 Ir O7 P2
Calculated formula	C19 H6 Cl F36 Ir O7 P2
SMILES	[Ir](Cl)([P](OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F)([P](OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F)C#[O]
Title of publication	Catalyst Design of Vaska-Type Iridium Complexes for Highly Efficient Synthesis of π-Conjugated Enamines
Authors of publication	Tahara, Atsushi; Miyamoto, Yasumitsu; Aoto, Ryuta; Shigeta, Keisuke; Une, Yuta; Sunada, Yusuke; Motoyama, Yukihiro; Nagashima, Hideo
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	4895
a	32.691 ± 0.006 Å
b	17.88 ± 0.003 Å
c	13.552 ± 0.003 Å
α	90°
β	105.424 ± 0.003°
γ	90°
Cell volume	7636 ± 3 Å³
Cell temperature	123.1 K
Ambient diffraction temperature	123 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.034
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237042 (current)	2019-11-24	cif/ Adding structures of 4087840, 4087841, 4087842 via cif-deposit CGI script.	4087842.cif