Crystallography Open Database

Information card for entry 1529423

Preview

Coordinates	1529423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H33 Cl2 Ir N2 O5
Calculated formula	C42 H33 Cl2 Ir N2 O5
SMILES	[Ir]123456(n7c(=O)c8ccc(N(=O)=O)cc8c(c8ccccc8)c7c7ccccc17)([CH]1C(=O)c7ccccc7C(=O)[CH]2=1)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C.ClCCl
Title of publication	Ir(III)-Catalyzed Oxidative Coupling of NH Isoquinolones with Benzoquinone.
Authors of publication	Zhou, Tao; Li, Liubo; Li, Bin; Song, Haibin; Wang, Baiquan
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	17
Pages of publication	4204 - 4207
a	18.021 ± 0.004 Å
b	10.891 ± 0.002 Å
c	18.559 ± 0.004 Å
α	90°
β	103.69 ± 0.03°
γ	90°
Cell volume	3539 ± 1.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0409
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529423.cif
154794	2015-09-06	cif/ Updating files of 1529423, 1529424 Original log message: Adding full bibliography for 1529423--1529424.cif.	1529423.cif
153561	2015-08-21	cif/ Adding structures of 1529423, 1529424 via cif-deposit CGI script.	1529423.cif