Crystallography Open Database

Information card for entry 4105644

Preview

Coordinates	4105644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H90 N6 O12 S6
Calculated formula	C72 H90 N6 O12 S6
Title of publication	Double Isocyanide Cyclization: A Synthetic Strategy for Two-Carbon-Tethered Pyrrole/Oxazole Pairs
Authors of publication	Yifei Li; Xianxiu Xu; Jing Tan; Chunyu Xia; Dawei Zhang; Qun Liu
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	1775 - 1777
a	19.425 ± 0.004 Å
b	19.425 ± 0.004 Å
c	33.628 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	10989 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1482
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	0.935
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178802 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/56.	4105644.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105644.cif
52404	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105644 via cif-deposit CGI script.	4105644.cif