Crystallography Open Database

Information card for entry 4501981

4501980 << 4501981 >> 4501982

Preview

Coordinates	4501981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 O6
Calculated formula	C12 H14 O6
SMILES	[C@H](C(=O)O)(C)Oc1cccc(c1)O[C@@H](C(=O)O)C
Title of publication	A Racemic Conglomerate Nipped in the Bud: A Molecular View of Enantiomer Cross-Inhibition of Conglomerate Nucleation at a Surface
Authors of publication	Robin, Abel; Iavicoli, Patrizia; Wurst, Klaus; Dyer, Matthew S.; Haq, Sam; Amabilino, David B.; Raval, Rasmita
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	10
Pages of publication	4516
a	5.0521 ± 0.0002 Å
b	11.724 ± 0.0003 Å
c	20.407 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1208.72 ± 0.08 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	3
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0302
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
179550 (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 4/50/19.	4501981.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501981.cif
36191	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501981 via cif-deposit CGI script.	4501981.cif