Crystallography Open Database

Information card for entry 7049010

Preview

Coordinates	7049010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H75 Cl2 N2 O2 P Pd
Calculated formula	C54 H75 Cl2 N2 O2 P Pd
Title of publication	Mixed er-NHC/phosphine Pd(ii) complexes and their catalytic activity in the Buchwald-Hartwig reaction under solvent-free conditions.
Authors of publication	Ageshina, Alexandra A.; Sterligov, Grigorii K.; Rzhevskiy, Sergey A.; Topchiy, Maxim A.; Chesnokov, Gleb A.; Gribanov, Pavel S.; Melnikova, Elizaveta K.; Nechaev, Mikhail S.; Asachenko, Andrey F.; Bermeshev, Maxim V.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	10
Pages of publication	3447 - 3452
a	12.8496 ± 0.0018 Å
b	19.538 ± 0.003 Å
c	23.526 ± 0.003 Å
α	109.887 ± 0.003°
β	101.799 ± 0.003°
γ	91.081 ± 0.003°
Cell volume	5411.6 ± 1.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
223814 (current)	2019-11-07	cif/ Updating files of 7049010, 7049011 Original log message: Adding full bibliography for 7049010--7049011.cif.	7049010.cif
213632	2019-02-14	cif/ Adding structures of 7049010, 7049011 via cif-deposit CGI script.	7049010.cif