Crystallography Open Database

Information card for entry 4023204

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Coordinates	4023204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H43 Cl3 N2 Pd
Calculated formula	C39 H36 Cl3 N2 Pd
Title of publication	Chiral N-Heterocyclic Carbene-Pd(0)-Catalyzed Asymmetric Diamination of Conjugated Dienes and Triene
Authors of publication	Liang Xu; Yian Shi
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	749 - 751
a	12.1044 ± 0.0002 Å
b	17.1143 ± 0.0002 Å
c	17.3659 ± 0.0002 Å
α	90°
β	93.019 ± 0.001°
γ	90°
Cell volume	3592.5 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1163
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1425
Weighted residual factors for all reflections included in the refinement	0.1754
Goodness-of-fit parameter for all reflections included in the refinement	0.934
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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