Crystallography Open Database

Information card for entry 4119046

4119045 << 4119046 >> 4119047

Preview

Coordinates	4119046.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62.5 H84 N3 O3 P2 Y
Calculated formula	C60 H78 N3 O3 P2 Y
SMILES	[Y]1234(Oc5c(P(=[N]2CC[NH]3CC[N]4=P(c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)cc(cc5C(C)(C)C)C(C)(C)C)OC(C)(C)C
Title of publication	Yttrium Phosphasalen Initiators for rac-Lactide Polymerization: Excellent Rates and High Iso-Selectivities
Authors of publication	Clare Bakewell; Thi-Phuong-Anh Cao; Nicholas Long; Xavier F. Le Goff; Audrey Auffrant; Charlotte K. Williams
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	20577 - 20580
a	10.657 ± 0.001 Å
b	15.472 ± 0.001 Å
c	19.027 ± 0.001 Å
α	101.86 ± 0.001°
β	94.24 ± 0.001°
γ	104.373 ± 0.001°
Cell volume	2948.3 ± 0.4 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	0.1231
Residual factor for significantly intense reflections	0.0839
Weighted residual factors for significantly intense reflections	0.1627
Weighted residual factors for all reflections included in the refinement	0.1817
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4119046.cif
76620	2013-03-20	cif/ Adding structures of 4119046 via cif-deposit CGI script.	4119046.cif