Crystallography Open Database

Information card for entry 1559059

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Structure parameters

Formula	C41 H37 Cl3 N4 O7
Calculated formula	C41 H37 Cl3 N4 O7
Title of publication	Stereoselective Synthesis of Pentasubstituted 1,3-Dienes via Ni-Catalyzed Reductive Coupling of Unsymmetrical Internal Alkynes
Authors of publication	Zhou, Zhijun; Chen, Jiachang; chen, Herong; Kong, Wangqing
Journal of publication	Chemical Science
Year of publication	2020
a	13.3144 ± 0.0009 Å
b	9.8595 ± 0.0007 Å
c	14.5355 ± 0.001 Å
α	90°
β	95.339 ± 0.002°
γ	90°
Cell volume	1899.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0776
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1816
Weighted residual factors for all reflections included in the refinement	0.2025
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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