Crystallography Open Database

Information card for entry 4507981

Preview

Coordinates	4507981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 O2
Calculated formula	C11 H11 O2
Title of publication	Preparative Resolution of (±)-Bis-tetralone by Means of Autoseeded Preferential Crystallization Induced by Solvent Evaporation (ASPreCISE)
Authors of publication	Mahieux, J.; Sanselme, M.; Harthong, S.; Melan, C.; Aronica, C.; Guy, L.; Coquerel, G.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	8
Pages of publication	3621
a	8.3066 ± 0.0015 Å
b	8.3066 ± 0.0015 Å
c	25.829 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1782.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
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
179615 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/79.	4507981.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4507981.cif
87776	2013-08-27	cif/ Adding structures of 4507981 via cif-deposit CGI script.	4507981.cif