Crystallography Open Database

Information card for entry 4063536

Preview

Coordinates	4063536.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H30 F3 N O3 S Si Zr
Calculated formula	C17 H30 F3 N O3 S Si Zr
Title of publication	Mechanism of the Reaction of Alkynes with a “Constrained Geometry” Zirconaaziridine. PMe3Dissociates More Rapidly from the Constrained Geometry Complex than from its Cp2Analogue
Authors of publication	Kristian, Kathleen E.; Iimura, Masanori; Cummings, Sarah A.; Norton, Jack R.; Janak, Kevin E.; Pang, Keliang
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	2
Pages of publication	493 - 498
a	20.168 ± 0.009 Å
b	8.908 ± 0.004 Å
c	25.959 ± 0.012 Å
α	90°
β	98.007 ± 0.009°
γ	90°
Cell volume	4618 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
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	0.1121
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1862
Weighted residual factors for all reflections included in the refinement	0.2116
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178530 (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 4/06/35.	4063536.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063536.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063536.cif
24287	2011-08-19	../uploads/cif-deposit/cod/cif Adding structures of 4063536 via cif-deposit CGI script.	4063536.cif