Crystallography Open Database

Information card for entry 1546130

Preview

Coordinates	1546130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100.85 H95.62 Cl11.35 I12.03 N24.48 O2.88 S0.48 Zn6
Calculated formula	C100.844 H95.629 Cl11.348 I12.0308 N24.479 O2.874 S0.479 Zn5.999
Title of publication	Determination of the absolute configuration of compounds bearing chiral quaternary carbon centers using the crystalline sponge method
Authors of publication	Sairenji, Shiho; Kikuchi, Takashi; Abozeid, Mohamed Ahmed; Takizawa, Shinobu; Sasai, Hiroaki; Ando, Yuichiro; Ohmatsu, Kohsuke; Ooi, Takashi; Fujita, Makoto
Journal of publication	Chem. Sci.
Year of publication	2017
a	33.9973 ± 0.001 Å
b	14.9225 ± 0.0003 Å
c	31.1158 ± 0.0008 Å
α	90°
β	101.047 ± 0.003°
γ	90°
Cell volume	15493.3 ± 0.7 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	8
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1099
Residual factor for significantly intense reflections	0.0818
Weighted residual factors for significantly intense reflections	0.2226
Weighted residual factors for all reflections included in the refinement	0.256
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
197055 (current)	2017-05-31	cif/ Adding structures of 1546128, 1546129, 1546130, 1546131, 1546132 via cif-deposit CGI script.	1546130.cif