Crystallography Open Database

Information card for entry 4322433

Preview

Coordinates	4322433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 N P2 Se2 Y
Calculated formula	C34 H30 N P2 Se2 Y
SMILES	N12[Y]3456789%10([Se]=P1(c1ccccc1)c1ccccc1)([Se]=P2(c1ccccc1)c1ccccc1)([cH]1[cH]3[cH]4[cH]6[cH]71)[cH]1[cH]8[cH]9[cH]5[cH]1%10
Title of publication	Bis(cyclopentadienyl)yttrium Complexes of the Ligand [N(QPPh2)2]- (Q = S, Se): Synthesis, Structure, and NMR Properties of Cp2Y[η3-N(QPPh2)2]
Authors of publication	Christopher G. Pernin; James A. Ibers
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	5478 - 5483
a	9.745 ± 0.005 Å
b	12.222 ± 0.006 Å
c	13.93 ± 0.007 Å
α	88.024 ± 0.009°
β	87.38 ± 0.009°
γ	69.137 ± 0.009°
Cell volume	1548.4 ± 1.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0926
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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
179327 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/24.	4322433.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322433.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322433.cif
20705	2011-06-12	../uploads/cif-deposit/cod/cif Adding structures of 4322433 via cif-deposit CGI script.	4322433.cif