Crystallography Open Database

Information card for entry 1512081

1512080 << 1512081 >> 1512082

Preview

Coordinates	1512081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H60 Cl2 N4 O2 Pd
Calculated formula	C48 H60 Cl2 N4 O2 Pd
SMILES	[Pd](Cl)(Cl)(=C1N(C(=C(N1Cc1c(cc(cc1C)C)C)C)C)c1c(OC(C)C)cccc1)=C1N(C(=C(N1Cc1c(cc(cc1C)C)C)C)C)c1c(OC(C)C)cccc1
Title of publication	Ether-imidazolium carbenes for suzuki-miyaura cross-coupling of heteroaryl chlorides with aryl/heteroarylboron reagents.
Authors of publication	Kuriyama, Masami; Matsuo, Seira; Shinozawa, Mina; Onomura, Osamu
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	11
Pages of publication	2716 - 2719
a	9.525 ± 0.007 Å
b	9.705 ± 0.006 Å
c	13.059 ± 0.008 Å
α	69.341 ± 0.014°
β	87.28 ± 0.03°
γ	87.5 ± 0.03°
Cell volume	1127.8 ± 1.3 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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 significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.1901
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
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.	1512081.cif
87213	2013-07-14	cif/ Adding structures of 1512080, 1512081, 1512082, 1512083 via cif-deposit CGI script.	1512081.cif