Crystallography Open Database

Information card for entry 4027095

Preview

Coordinates	4027095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 O4
Calculated formula	C12 H20 O4
SMILES	C12C=CC([C@@H]([C@H]1CO)CO)[C@@H]([C@H]2CO)CO.C12C=CC([C@H]([C@@H]1CO)CO)[C@H]([C@@H]2CO)CO
Title of publication	Thermal Generation of Pentacenes from Soluble 6,13-Dihydro-6,13-ethenopentacene Precursors by a Diels-Alder-retro-Diels-Alder Sequence with 3,6-Disubstituted Tetrazines
Authors of publication	Rafael P. Bula; Iris M. Oppel; Holger F. Bettinger
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3538 - 3542
a	7.3934 ± 0.0002 Å
b	15.6929 ± 0.0004 Å
c	10.0693 ± 0.0003 Å
α	90°
β	106.497 ± 0.004°
γ	90°
Cell volume	1120.19 ± 0.06 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
178449 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027095.cif
81163	2013-04-14	cif/ Adding structures of 4027095 via cif-deposit CGI script.	4027095.cif