Crystallography Open Database

Information card for entry 7057251

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Coordinates	7057251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H53 Cl2 N3 O2 Pd
Calculated formula	C62 H53 Cl2 N3 O2 Pd
Title of publication	Highly active NHC‒Pd(ii) complexes for cross coupling of aryl chlorides and arylboronic acids: an investigation of the effect of remote bulky groups
Authors of publication	Han, Fangwai; Xu, Ying; Zhu, Rongjiao; Liu, Guiyan; Chen, Chen; Wang, Jianhui
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	9
Pages of publication	7422
a	12.6752 ± 0.0009 Å
b	13.2902 ± 0.0009 Å
c	16.9619 ± 0.0013 Å
α	92.605 ± 0.002°
β	108.986 ± 0.001°
γ	107.731 ± 0.001°
Cell volume	2540.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0795
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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