Crystallography Open Database

Information card for entry 1505108

Preview

Coordinates	1505108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 O7
Calculated formula	C13 H16 O7
SMILES	c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O.OCCCC
Title of publication	Crystal Engineering in Two Dimensions: An Approach to Molecular Nanopatterning
Authors of publication	Nath, K.G.; Ivasenko, O.; MacLeod, J.M.; Miwa, J.A.; Wuest, J.D.; Nanci, A.; Perepichka, D.F.; Rosei, F.
Journal of publication	Journal of Physical Chemistry C
Year of publication	2007
Journal volume	111
Journal issue	45
Pages of publication	16996
a	9.0542 ± 0.0006 Å
b	9.0561 ± 0.0007 Å
c	9.2927 ± 0.0009 Å
α	63.157 ± 0.004°
β	88.488 ± 0.004°
γ	83.962 ± 0.004°
Cell volume	675.9 ± 0.1 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.2216
Weighted residual factors for all reflections included in the refinement	0.2237
Goodness-of-fit parameter for all reflections included in the refinement	1.192
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1505108.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505108.cif
45348	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505108 via cif-deposit CGI script.	1505108.cif