Crystallography Open Database

Information card for entry 4087841

Preview

Coordinates	4087841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 Cl F30 Ir O8 P2
Calculated formula	C41 Cl F30 Ir O8 P2
SMILES	[Ir](Cl)([P](Oc1c(F)c(F)c(F)c(F)c1F)(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F)([P](Oc1c(F)c(F)c(F)c(F)c1F)(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F)C#[O].O1CCCC1
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	22.449 ± 0.003 Å
b	10.1132 ± 0.001 Å
c	20.085 ± 0.002 Å
α	90°
β	95.576 ± 0.002°
γ	90°
Cell volume	4538.3 ± 0.9 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
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	0.1048
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	0.71075 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.	4087841.cif