Crystallography Open Database

Information card for entry 7109859

Preview

Coordinates	7109859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H47 N3 Zn
Calculated formula	C31 H47 N3 Zn
SMILES	C1(=[N](c2c(cccc2C(C)C)C(C)C)[Zn](N(C(=C1)C)c1c(cccc1C(C)C)C(C)C)N(C)C)C
Title of publication	Evidence for the formation of a metal alkyl intermediate in the zinc mediated intramolecular hydroamination
Authors of publication	Sankaranarayana Pillai Sarish; Dirk Schaffner; Yu Sun; Werner R. Thiel
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	9672
a	15.3901 ± 0.0003 Å
b	9.7161 ± 0.0002 Å
c	20.5004 ± 0.0004 Å
α	90°
β	93.737 ± 0.002°
γ	90°
Cell volume	3058.94 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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