Crystallography Open Database

Information card for entry 4515704

Preview

Coordinates	4515704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 I N2 O4 Pd
Calculated formula	C22 H17 I N2 O4 Pd
SMILES	I[Pd]1([n]2cccc3ccc4ccc[n]1c4c23)c1c(c(ccc1)C(=O)OC)C(=O)OC
Title of publication	Mechanistic Insights on Pd/Cu-Catalyzed Dehydrogenative Coupling of Dimethyl Phthalate
Authors of publication	Hirano, Masafumi; Sano, Kosuke; Kanazawa, Yuki; Komine, Nobuyuki; Maeno, Zen; Mitsudome, Takato; Takaya, Hikaru
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	7
Pages of publication	5827
a	7.939 ± 0.002 Å
b	16.611 ± 0.004 Å
c	16.219 ± 0.004 Å
α	90°
β	93.262 ± 0.003°
γ	90°
Cell volume	2135.4 ± 0.9 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0418
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	0.91
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225837 (current)	2019-11-10	cif/ Adding structures of 4515703, 4515704, 4515705 via cif-deposit CGI script.	4515704.cif