Crystallography Open Database

Information card for entry 4514158

Preview

Coordinates	4514158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 Cl3 O4
Calculated formula	C14 H13 Cl3 O4
SMILES	C1(=O)[C@@](c2ccccc2O1)(C)C(=O)OC(C(Cl)(Cl)Cl)(C)C
Title of publication	Asymmetric Nucleophilic Catalysis with an Octahedral Chiral-at-Metal Iridium(III) Complex
Authors of publication	Cruchter, Thomas; Medvedev, Michael G.; Shen, Xiaodong; Mietke, Thomas; Harms, Klaus; Marsch, Michael; Meggers, Eric
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	8
Pages of publication	5151
a	7.1346 ± 0.0003 Å
b	14.8376 ± 0.0006 Å
c	15.0064 ± 0.0006 Å
α	90°
β	98.492 ± 0.002°
γ	90°
Cell volume	1571.17 ± 0.11 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0525
Weighted residual factors for all reflections included in the refinement	0.0539
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
200649 (current)	2017-09-12	cif/ Updating files of 4514158 Original log message: Adding full bibliography for 4514158.cif.	4514158.cif
198603	2017-07-11	cif/ Adding structures of 4514158 via cif-deposit CGI script.	4514158.cif