Crystallography Open Database

Information card for entry 1548364

Preview

Coordinates	1548364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H21 N4 O3 Pd
Calculated formula	C31 H21 N4 O3 Pd
SMILES	[Pd]12([C@H](c3ccccc3)[C@@H](N3C(=O)c4c(C3=O)cccc4)C(=O)N2c2cccc3ccc[n]1c23)[n]1ccccc1.[Pd]12([C@@H](c3ccccc3)[C@H](N3C(=O)c4c(C3=O)cccc4)C(=O)N2c2cccc3ccc[n]1c23)[n]1ccccc1
Title of publication	Stereoselective alkoxycarbonylation of unactivated C(sp3)-H bonds with alkyl chloroformates via Pd(II)/Pd(IV) catalysis
Authors of publication	Gang Liao; Xue-Song Yin; Kai Chen; Qi Zhang; Shuo-Qing Zhang; Bing-Feng Shi
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	12901
a	9.7625 ± 0.0004 Å
b	10.5921 ± 0.0003 Å
c	14.2369 ± 0.0005 Å
α	76.453 ± 0.003°
β	73.12 ± 0.003°
γ	67.988 ± 0.003°
Cell volume	1292.94 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.194
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
203927 (current)	2017-12-04	cif/ Adding structures of 1548364 via cif-deposit CGI script.	1548364.cif