Crystallography Open Database

Information card for entry 1505257

Preview

Coordinates	1505257.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H19 Ni P S
Calculated formula	C12 H19 Ni P S
SMILES	[Ni]12(Sc3ccccc3)([P](C)(C)C)[CH2]=[CH]1C2
Title of publication	Nickel-catalyzed thioallylation of alkynes with allyl phenyl sulfides.
Authors of publication	Hua, Ruimao; Takeda, Hideaki; Onozawa, Shun-ya; Abe, Yoshimoto; Tanaka, Masato
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	2
Pages of publication	263 - 266
a	9.153 ± 0.002 Å
b	15.111 ± 0.001 Å
c	10.39 ± 0.001 Å
α	90°
β	104.49 ± 0.01°
γ	90°
Cell volume	1391.3 ± 0.4 Å³
Cell temperature	223.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505257.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505257.cif
45463	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505257, 1505258 via cif-deposit CGI script.	1505257.cif