Crystallography Open Database

Information card for entry 1506587

Preview

Coordinates	1506587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H30 O6
Calculated formula	C18 H30 O6
SMILES	O1OC2(OOC3(OOC41CCCCC4)CCCCC3)CCCCC2
Title of publication	Two separable conformers of TATP and analogues exist at room temperature.
Authors of publication	Denekamp, C.; Gottlieb, L.; Tamiri, T.; Tsoglin, A.; Shilav, R.; Kapon, M.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	12
Pages of publication	2461 - 2464
a	11.739 ± 0.0002 Å
b	9.94 ± 0.0002 Å
c	31.993 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3733.12 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0654
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	0.886
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1506587.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506587.cif
50425	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506587 via cif-deposit CGI script.	1506587.cif