Crystallography Open Database

Information card for entry 4087820

Preview

Coordinates	4087820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H59 Cl Ir N2 O
Calculated formula	C44 H59 Cl Ir N2 O
SMILES	[Ir]12345(Cl)(Oc6c(N7C=1N(c1c7cc(c(c1)C)C)Cc1c(cc(C(C)C)cc1C(C)C)C(C)C)cccc6)[c]1([c]2([c]3([c]5([c]41C)C)C)C)C.C(CCCC)C
Title of publication	A New Phenoxide Chelated IrIII N-Heterocyclic Carbene Complex and Its Application in Reductive Amination Reactions
Authors of publication	Gülcemal, Derya; Gülcemal, Süleyman; Robertson, Craig M.; Xiao, Jianliang
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	17
Pages of publication	4394
a	18.4042 ± 0.0002 Å
b	14.33389 ± 0.00019 Å
c	30.2111 ± 0.0005 Å
α	90°
β	98.0981 ± 0.0014°
γ	90°
Cell volume	7890.33 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
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
237023 (current)	2019-11-24	cif/ Adding structures of 4087820 via cif-deposit CGI script.	4087820.cif