Crystallography Open Database

Information card for entry 4071362

Preview

Coordinates	4071362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H27 B F4 Ir N O
Calculated formula	C20 H27 B F4 Ir N O
SMILES	[Ir]12345([NH2]C(c6c5cccc6)(C)C)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)C#[O].[B](F)(F)(F)[F-]
Title of publication	Synthesis and Reactivities of Cp*Ir Amide and Hydride Complexes Bearing C−N Chelate Ligands
Authors of publication	Arita, Sachiko; Koike, Takashi; Kayaki, Yoshihito; Ikariya, Takao
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	12
Pages of publication	2795
a	8.626 ± 0.003 Å
b	15.356 ± 0.005 Å
c	16.209 ± 0.005 Å
α	90°
β	91.429 ± 0.004°
γ	90°
Cell volume	2146.4 ± 1.2 Å³
Cell temperature	193.1 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 significantly intense reflections	0.0431
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4071362.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071362.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071362.cif
43165	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071356, 4071357, 4071358, 4071359, 4071360, 4071361, 4071362 via cif-deposit CGI script.	4071362.cif