Crystallography Open Database

Information card for entry 4108402

Preview

Coordinates	4108402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H73 Al Cl N Ni P2
Calculated formula	C38 H73 Al Cl N Ni P2
SMILES	[Ni]([P](CCCC)(CCCC)CCCC)([P](CCCC)(CCCC)CCCC)(C#[N][Al](Cl)(C)C)c1ccccc1CCC(=C)C
Title of publication	Intramolecular Arylcyanation of Alkenes Catalyzed by Nickel/AlMe2Cl
Authors of publication	Yoshiaki Nakao; Shiro Ebata; Akira Yada; Tamejiro Hiyama; Masashi Ikawa; Sensuke Ogoshi
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	12874 - 12875
a	9.6659 ± 0.0011 Å
b	14.4842 ± 0.0015 Å
c	15.7784 ± 0.0018 Å
α	81.377 ± 0.003°
β	81.904 ± 0.003°
γ	86.67 ± 0.003°
Cell volume	2160.7 ± 0.4 Å³
Cell temperature	123.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.3001
Goodness-of-fit parameter for all reflections included in the refinement	1.183
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4108402.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108402.cif
56756	2012-05-15	cif/ Adding structures of 4108402 via cif-deposit CGI script.	4108402.cif