Crystallography Open Database

Information card for entry 1501957

1501956 << 1501957 >> 1501958

Preview

Coordinates	1501957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H28 F6 N O3 P Ru
Calculated formula	C42 H28 F6 N O3 P Ru
SMILES	[Ru]1([P](c2c(cccc2)C#N)(c2ccccc2)c2ccccc2)(C(=C(C(=C1C(F)(F)F)c1ccc(cc1)C)c1ccc(cc1)C)C(F)(F)F)(C#[O])(C#[O])C#[O]
Title of publication	Ruthenium-catalyzed regioselective [2 + 2 + 2] cyclotrimerization of trifluoromethyl group substituted internal alkynes.
Authors of publication	Kawatsura, Motoi; Yamamoto, Mitsuaki; Namioka, Junya; Kajita, Koji; Hirakawa, Takuya; Itoh, Toshiyuki
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	5
Pages of publication	1001 - 1003
a	11.192 ± 0.005 Å
b	18.427 ± 0.005 Å
c	18.549 ± 0.006 Å
α	90°
β	97.869 ± 0.017°
γ	90°
Cell volume	3789 ± 2 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
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	0.0474
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1
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
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.	1501957.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501957.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501957.cif
35295	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501957 via cif-deposit CGI script.	1501957.cif