Crystallography Open Database

Information card for entry 1505109

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Structure parameters

Formula	C15 H20 O7
Calculated formula	C15 H20 O7
SMILES	O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O.OCCCCCC
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	8.2763 ± 0.0004 Å
b	8.6205 ± 0.0004 Å
c	11.993 ± 0.0005 Å
α	104.199 ± 0.003°
β	93.133 ± 0.002°
γ	110.892 ± 0.002°
Cell volume	765.37 ± 0.06 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	0.0662
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.147
Weighted residual factors for all reflections included in the refinement	0.1565
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505109.cif
176729	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.	1505109.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505109.cif
45349	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505109 via cif-deposit CGI script.	1505109.cif