Crystallography Open Database

Information card for entry 4501982

4501981 << 4501982 >> 4501983

Preview

Coordinates	4501982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 O6
Calculated formula	C12 H14 O6
SMILES	C(=O)([C@@H](C)Oc1cccc(c1)O[C@@H](C(=O)O)C)O.C(=O)([C@H](C)Oc1cccc(c1)O[C@H](C(=O)O)C)O
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	11.0676 ± 0.0004 Å
b	20.5981 ± 0.0009 Å
c	5.1963 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1184.61 ± 0.08 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	3
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0325
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	4501982.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501982.cif
36192	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501982 via cif-deposit CGI script.	4501982.cif