Crystallography Open Database

Information card for entry 7207533

7207532 << 7207533 >> 7207534

Preview

Coordinates	7207533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 N2 O5
Calculated formula	C11 H12 N2 O5
SMILES	C1(=O)CCCN1.c1(ccc(cc1)N(=O)=O)C(=O)O
Title of publication	Synthon preferences in cocrystals of cis-carboxamides:carboxylic acids
Authors of publication	Moragues-Bartolome, Alaina M.; Jones, William; Cruz-Cabeza, Aurora J.
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	7
Pages of publication	2552
a	5.8384 ± 0.0002 Å
b	9.1212 ± 0.0003 Å
c	22.1209 ± 0.0007 Å
α	90°
β	94.571 ± 0.002°
γ	90°
Cell volume	1174.26 ± 0.07 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1335
Weighted residual factors for all reflections included in the refinement	0.1532
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
180406 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/75.	7207533.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207533.cif
52030	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7207533, 7207534, 7207535, 7207536, 7207537, 7207538 via cif-deposit CGI script.	7207533.cif