Crystallography Open Database

Information card for entry 4085740

Preview

Coordinates	4085740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H65 N3 P2 Zr
Calculated formula	C43 H65 N3 P2 Zr
Title of publication	β-Hydrogen Abstraction of an Ethyl Group Provides Entry to Titanium and Zirconium Ethylene Complexes
Authors of publication	Kamitani, Masahiro; Searles, Keith; Chen, Chun-Hsing; Carroll, Patrick J.; Mindiola, Daniel J.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	11
Pages of publication	2558
a	10.3066 ± 0.0007 Å
b	26.4451 ± 0.0016 Å
c	15.7119 ± 0.0009 Å
α	90°
β	101.008 ± 0.004°
γ	90°
Cell volume	4203.6 ± 0.5 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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 all reflections	0.0784
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4085740.cif
140237	2015-07-05	cif/ Updating files of 4085740, 4085741 Original log message: Adding full bibliography for 4085740--4085741.cif.	4085740.cif
136344	2015-05-13	cif/ Adding structures of 4085740, 4085741 via cif-deposit CGI script.	4085740.cif