Crystallography Open Database

Information card for entry 1503284

Preview

Coordinates	1503284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H100 N12 O12 S
Calculated formula	C66 H97.5 N12 O12 S
Title of publication	Tetraureas versus triureas in sulfate binding.
Authors of publication	Jia, Chuandong; Wu, Biao; Li, Shaoguang; Huang, Xiaojuan; Yang, Xiao-Juan
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	24
Pages of publication	5612 - 5615
a	19.1303 ± 0.0012 Å
b	27.5958 ± 0.0017 Å
c	27.5077 ± 0.0017 Å
α	90°
β	98.274 ± 0.001°
γ	90°
Cell volume	14370.6 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.182
Residual factor for significantly intense reflections	0.0797
Weighted residual factors for significantly intense reflections	0.1794
Weighted residual factors for all reflections included in the refinement	0.2263
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503284.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503284.cif
37159	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503284 via cif-deposit CGI script.	1503284.cif