Crystallography Open Database

Information card for entry 4064689

Preview

Coordinates	4064689.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H52 F6 N3 P
Calculated formula	C38 H52 F6 N3 P
Title of publication	Synthesis of Highly Stable 1,3-Diaryl-1H-1,2,3-triazol-5-ylidenes and their Applications in Ruthenium-Catalyzed Olefin Metathesis.
Authors of publication	Bouffard, Jean; Keitz, Benjamin K.; Tonner, Ralf; Lavallo, Vincent; Guisado-Barrios, Gregorio; Frenking, Gernot; Grubbs, Robert H.; Bertrand, Guy
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	9
Pages of publication	2617 - 2627
a	23.7833 ± 0.0013 Å
b	10.6348 ± 0.0006 Å
c	30.7611 ± 0.0017 Å
α	90°
β	100.488 ± 0.001°
γ	90°
Cell volume	7650.4 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178540 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/46.	4064689.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064689.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064689.cif
33004	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064687, 4064688, 4064689, 4064690, 4064691 via cif-deposit CGI script.	4064689.cif