Crystallography Open Database

Information card for entry 4086913

Preview

Coordinates	4086913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H35 B Cl F20 O P Zr
Calculated formula	C67 H35 B Cl F20 O P Zr
Title of publication	Frustrated Lewis Pair vs Metal‒Carbon σ-Bond Insertion Chemistry at an o-Phenylene-Bridged Cp2Zr+/PPh2 System
Authors of publication	Jian, Zhongbao; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	2
Pages of publication	424
a	13.1323 ± 0.0003 Å
b	18.3346 ± 0.0004 Å
c	27.1714 ± 0.0006 Å
α	85.029 ± 0.001°
β	81.176 ± 0.001°
γ	76.639 ± 0.001°
Cell volume	6280.9 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1029
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1414
Weighted residual factors for all reflections included in the refinement	0.1576
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
191371 (current)	2017-02-04	cif/ Updating files of 4086908, 4086909, 4086910, 4086911, 4086912, 4086913, 4086914, 4086915, 4086916, 4086917, 4086918 Original log message: Adding full bibliography for 4086908--4086918.cif.	4086913.cif
190314	2017-01-10	cif/ Adding structures of 4086908, 4086909, 4086910, 4086911, 4086912, 4086913, 4086914, 4086915, 4086916, 4086917, 4086918 via cif-deposit CGI script.	4086913.cif