Crystallography Open Database

Information card for entry 7024901

Preview

Coordinates	7024901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H78 B Br N2 O P2 Zn
Calculated formula	C90 H78 B Br N2 O P2 Zn
SMILES	[Zn]1([N](=P(c2c3oc4c(c3ccc2)cccc4P(=[N]1c1c(cc(cc1C)C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1Br
Title of publication	Cationic organozinc complexes of a bis(phosphinimine) pincer ligand: synthesis, structural and polymerization studies.
Authors of publication	Wheaton, Craig A.; Hayes, Paul G.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	16
Pages of publication	3861 - 3869
a	17.7836 ± 0.0009 Å
b	21.8185 ± 0.0011 Å
c	19.8868 ± 0.001 Å
α	90°
β	100.504 ± 0.001°
γ	90°
Cell volume	7587 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
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	0.0634
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.141
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179954 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/49.	7024901.cif
92731	2014-01-12	cif/ Adding structures of 7024899, 7024900, 7024901 via cif-deposit CGI script.	7024901.cif