Crystallography Open Database

Information card for entry 4031800

Preview

Coordinates	4031800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H77 Cl N4 Pd2
Calculated formula	C59 H77 Cl N4 Pd2
SMILES	[Pd]123([Pd]4([Cl]1)([CH]13C2C=CC41)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Comparison of the catalytic activity for the Suzuki‒Miyaura reaction of (η5-Cp)Pd(IPr)Cl with (η3-cinnamyl)Pd(IPr)(Cl) and (η3-1-t-Bu-indenyl)Pd(IPr)(Cl)
Authors of publication	Melvin, Patrick R.; Hazari, Nilay; Lant, Hannah M. C.; Peczak, Ian L.; Shah, Hemali P.
Journal of publication	Beilstein Journal of Organic Chemistry
Year of publication	2015
Journal volume	11
Pages of publication	2476
a	11.5881 ± 0.0002 Å
b	12.315 ± 0.0002 Å
c	19.3155 ± 0.0014 Å
α	90°
β	100.473 ± 0.007°
γ	90°
Cell volume	2710.5 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0218
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0555
Weighted residual factors for all reflections included in the refinement	0.0556
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
173609 (current)	2016-01-06	cif/ Adding structures of 4031800 via cif-deposit CGI script.	4031800.cif