Crystallography Open Database

Information card for entry 4131301

Preview

Coordinates	4131301.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H90 I10 Na4 O15 S15
Calculated formula	C30 H90 I10 Na3.999 O15 S15
SMILES	CS(=O)C.CS(=O)C.CS(=O)C.[I-].I[I-]I.I[I-]I.[Na+].[Na+].[Na+].[Na+].S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.I[I-]I
Title of publication	A Role for Pd(IV) in Catalytic Enantioselective C-H Functionalization with Monoprotected Amino Acid Ligands under Mild Conditions.
Authors of publication	Plata, R. Erik; Hill, David E.; Haines, Brandon E.; Musaev, Djamaladdin G.; Chu, Ling; Hickey, David P.; Sigman, Matthew S.; Yu, Jin-Quan; Blackmond, Donna G.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	27
Pages of publication	9238 - 9245
a	11.9018 ± 0.0003 Å
b	11.9018 ± 0.0003 Å
c	32.8715 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	4032.51 ± 0.18 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	1.229
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
241534 (current)	2019-11-25	cif/ Adding structures of 4131301 via cif-deposit CGI script.	4131301.cif