Crystallography Open Database

Information card for entry 4087840

Preview

Coordinates	4087840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 Cl Ir N6 O P2
Calculated formula	C25 H24 Cl Ir N6 O P2
SMILES	[Ir](Cl)([P](n1cccc1)(n1cccc1)n1cccc1)([P](n1cccc1)(n1cccc1)n1cccc1)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	10.1912 ± 0.0007 Å
b	23.0093 ± 0.0015 Å
c	12 ± 0.0008 Å
α	90°
β	110.805 ± 0.0011°
γ	90°
Cell volume	2630.4 ± 0.3 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.359
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.	4087840.cif