Crystallography Open Database

Information card for entry 4065729

Preview

Coordinates	4065729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H46 Cl2 N7 Ni2 O13
Calculated formula	C41 H46 Cl2 N7 Ni2 O13
Title of publication	Bioinspired Catalytic Conjugate Additions of Thiophenols to α,β-Enones by a Disubstituted Benzoate-Bridged Nickel Mimic for the Active Site of Urease
Authors of publication	Lee, Way-Zen; Tseng, Huan-Sheng; Wang, Tzu-Li; Tsai, Hui-Lien; Kuo, Ting-Shen
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	13
Pages of publication	2874
a	30.6691 ± 0.0005 Å
b	9.5065 ± 0.0002 Å
c	18.3372 ± 0.0004 Å
α	90°
β	114.566 ± 0.001°
γ	90°
Cell volume	4862.38 ± 0.17 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.2044
Weighted residual factors for all reflections included in the refinement	0.2175
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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