Crystallography Open Database

Information card for entry 4075169

Preview

Coordinates	4075169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H49 B10 N4 O P Zr
Calculated formula	C23 H49 B10 N4 O P Zr
SMILES	[Zr]1(OP(N(C(C)C)C(C)C)([C]2345[C]6781[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132)=C1c2ccccc2C=C1)(N(C)C)([NH](C)C)N(C)C
Title of publication	Pentavalent vs Trivalent Phosphorus-Bridged Ligands. Synthesis and Structural Characterization of Unexpected Group 4 Metal Complexes Incorporating an Indenylide Unit, [σ:σ-iPr2NP(O)(C9H6)(C2B10H10)]M(NR2)2
Authors of publication	Wang, Hong; Chan, Hoi-Shan; Xie, Zuowei
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	10
Pages of publication	2569
a	15.7404 ± 0.0008 Å
b	15.3928 ± 0.0007 Å
c	27.9697 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	6776.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1525
Residual factor for significantly intense reflections	0.0909
Weighted residual factors for significantly intense reflections	0.2156
Weighted residual factors for all reflections included in the refinement	0.2785
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
178640 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/51.	4075169.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075169.cif
49095	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075167, 4075168, 4075169, 4075170 via cif-deposit CGI script.	4075169.cif