Crystallography Open Database

Information card for entry 4108401

Preview

Coordinates	4108401.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]1([P](CCCC)(CCCC)CCCC)([P](CCCC)(CCCC)CCCC)[N](=C1c1ccccc1CCC(=C)C)[Al](Cl)(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	10.7665 ± 0.0009 Å
b	20.8961 ± 0.0016 Å
c	20.9391 ± 0.0016 Å
α	81.9439 ± 0.0018°
β	79.336 ± 0.002°
γ	81.22 ± 0.002°
Cell volume	4544.8 ± 0.6 Å³
Cell temperature	273.1 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	0.1113
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	4.226
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.	4108401.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108401.cif
56755	2012-05-15	cif/ Adding structures of 4108401 via cif-deposit CGI script.	4108401.cif