Crystallography Open Database

Information card for entry 4328312

Preview

Coordinates	4328312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H90 N4 O6 P4 Y2
Calculated formula	C80 H74 N4 O6 P4 Y2
SMILES	C1[N]2=P(c3c(cccc3)O[Y]342(Oc2c(cccc2)P(=[N]3C1)(c1ccccc1)c1ccccc1)[O](CC)[Y]123([N](CC[N]1=P(c1c(O3)cccc1)(c1ccccc1)c1ccccc1)=P(c1c(cccc1)O2)(c1ccccc1)c1ccccc1)[O]4CC)(c1ccccc1)c1ccccc1
Title of publication	Phosphasalen Yttrium Complexes: Highly Active and Stereoselective Initiators for Lactide Polymerization
Authors of publication	Thi-Phuong-Anh Cao; Antoine Buchard; Xavier F. Le Goff; Audrey Auffrant; Charlotte K. Williams
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2157 - 2169
a	12.95 ± 0.001 Å
b	13.948 ± 0.001 Å
c	14.744 ± 0.001 Å
α	102.175 ± 0.001°
β	108.382 ± 0.001°
γ	112.817 ± 0.001°
Cell volume	2153.9 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0664
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1368
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179386 (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 4/32/83.	4328312.cif
77277	2013-03-26	cif/ Adding structures of 4328312 via cif-deposit CGI script.	4328312.cif