Crystallography Open Database

Information card for entry 4513850

Preview

Coordinates	4513850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 Cl Ir N3 O3
Calculated formula	C22 H23 Cl Ir N3 O3
SMILES	[Ir]12345([n]6ccccc6C(=O)N1c1ccc(N(=O)=O)cc1)(Cl)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	Catalytic Hydrogenation of Cytotoxic Aldehydes Using Nicotinamide Adenine Dinucleotide (NADH) in Cell Growth Media
Authors of publication	Ngo, Anh H.; Ibañez, Miguel; Do, Loi H.
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	4
Pages of publication	2637
a	15.229 ± 0.004 Å
b	8.446 ± 0.002 Å
c	17.388 ± 0.005 Å
α	90°
β	108.03 ± 0.003°
γ	90°
Cell volume	2126.7 ± 1 Å³
Cell temperature	396 ± 2 K
Ambient diffraction temperature	396 ± 2 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	0.0178
Residual factor for significantly intense reflections	0.0165
Weighted residual factors for significantly intense reflections	0.0445
Weighted residual factors for all reflections included in the refinement	0.056
Goodness-of-fit parameter for all reflections included in the refinement	1.164
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
181410 (current)	2016-04-04	cif/ Updating files of 4513850 Original log message: Adding full bibliography for 4513850.cif.	4513850.cif
178846	2016-03-22	cif/ Adding structures of 4513850 via cif-deposit CGI script.	4513850.cif