Crystallography Open Database

Information card for entry 4075170

Preview

Coordinates	4075170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H66 B10 Hf N3 O2 P
Calculated formula	C36 H66 B10 Hf N3 O2 P
SMILES	[Hf]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)=C1C=Cc2ccccc12)([O]1CCCC1)(N(CC)CC)N(CC)CC.c1(ccccc1)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	11.275 ± 0.002 Å
b	21.105 ± 0.004 Å
c	18.833 ± 0.004 Å
α	90°
β	93.21 ± 0.03°
γ	90°
Cell volume	4474.4 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.1429
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1451
Goodness-of-fit parameter for all reflections included in the refinement	0.942
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.	4075170.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075170.cif
49095	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075167, 4075168, 4075169, 4075170 via cif-deposit CGI script.	4075170.cif