Crystallography Open Database

Information card for entry 4343191

Preview

Coordinates	4343191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 B2 Cl F8 N10 O Pd2
Calculated formula	C22 H25 B2 Cl F8 N10 O Pd2
SMILES	[Pd](Cl)([N]#CC)([N]#CC)[n]1cnc2c3c1c1occc1[Pd]([n]3cn2C)([N]#CC)[N]#CC.N#CC.N#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Regioselectivity of the C-metalation of 6-furylpurine: importance of directing effects.
Authors of publication	Sinha, Indranil; Hepp, Alexander; Schirmer, Birgitta; Kösters, Jutta; Neugebauer, Johannes; Müller, Jens
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	9
Pages of publication	4183 - 4185
a	10.6028 ± 0.0009 Å
b	12.3886 ± 0.0011 Å
c	14.1536 ± 0.0012 Å
α	65.221 ± 0.002°
β	85.098 ± 0.002°
γ	70.44 ± 0.002°
Cell volume	1587.3 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0734
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1501
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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
137936 (current)	2015-06-04	cif/ Adding structures of 4343191 via cif-deposit CGI script.	4343191.cif