Crystallography Open Database

Information card for entry 1517434

Preview

Coordinates	1517434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H45 Br N3 P Pd
Calculated formula	C35 H45 Br N3 P Pd
SMILES	[Pd]1(Br)([P](C2CCCCC2)(C2CCCCC2)c2ccccc2[C]21=C(C=CC=C2N(C)C)N(C)C)c1ccc(cc1)C#N
Title of publication	Highly Selective Palladium-Catalyzed Cross-Coupling of Secondary Alkylzinc Reagents with Heteroaryl Halides.
Authors of publication	Yang, Yang; Niedermann, Katrin; Han, Chong; Buchwald, Stephen L.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4638
a	10.6706 ± 0.0015 Å
b	10.6783 ± 0.0016 Å
c	14.703 ± 0.002 Å
α	102.874 ± 0.003°
β	99.107 ± 0.003°
γ	91.369 ± 0.003°
Cell volume	1609.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517434.cif
123139	2014-09-06	cif/ Updating files of 1517434 Original log message: Adding full bibliography for 1517434.cif.	1517434.cif
122507	2014-08-26	cif/ Adding structures of 1517434 via cif-deposit CGI script.	1517434.cif