Crystallography Open Database

Information card for entry 7008539

Preview

Coordinates	7008539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H40 N P Zr
Calculated formula	C41 H40 N P Zr
SMILES	[Zr]12(N([P]1(c1ccccc1)c1ccccc1)[C@@H](C)c1ccccc1)(C[C]12=CC=CC=C1)(Cc1ccccc1)Cc1ccccc1
Title of publication	Zirconium complexes having a chiral phosphanylamide in the co-ordination sphere.
Authors of publication	Wiecko, Michal; Girnt, Denise; Rastätter, Marcus; Panda, Tarun K.; Roesky, Peter W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	12
Pages of publication	2147 - 2150
a	8.798 ± 0.002 Å
b	9.975 ± 0.003 Å
c	19.11 ± 0.005 Å
α	90°
β	95.067 ± 0.006°
γ	90°
Cell volume	1670.5 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0682
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
179789 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/85.	7008539.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008539.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008539.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008539.cif