Crystallography Open Database

Information card for entry 7114857

Preview

Coordinates	7114857.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(iPr4Xan)ZrBn2
Formula	C43 H54 N4 O Zr
Calculated formula	C43 H54 N4 O Zr
SMILES	[Zr]123([N](C(C)C)=C(N1C(C)C)c1cccc4c1Oc1c(C4(C)C)cccc1C(=[N]2C(C)C)N3C(C)C)(Cc1ccccc1)Cc1ccccc1
Title of publication	New binucleating ligands to support dizirconium organometallics
Authors of publication	Hagadorn, John R.
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	20
Pages of publication	2144
a	10.887 ± 0.002 Å
b	16.325 ± 0.003 Å
c	21.427 ± 0.004 Å
α	90°
β	96.47 ± 0.03°
γ	90°
Cell volume	3784 ± 1.2 Å³
Cell temperature	135 ± 2 K
Ambient diffraction temperature	135 ± 2 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	0.0734
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
180262 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/48.	7114857.cif
118378	2014-06-30	cif/ Adding structures of 7114855, 7114856, 7114857 via cif-deposit CGI script.	7114857.cif