Crystallography Open Database

Information card for entry 7207537

7207536 << 7207537 >> 7207538

Preview

Coordinates	7207537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N3 O7
Calculated formula	C12 H13 N3 O7
SMILES	C1(=O)CCCCN1.c1(cc(cc(c1)N(=O)=O)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	7.4022 ± 0.0001 Å
b	13.3198 ± 0.0003 Å
c	15.1641 ± 0.0003 Å
α	109.418 ± 0.001°
β	93.784 ± 0.001°
γ	104.67 ± 0.001°
Cell volume	1345.5 ± 0.05 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.1599
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	7207537.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207537.cif
52030	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7207533, 7207534, 7207535, 7207536, 7207537, 7207538 via cif-deposit CGI script.	7207537.cif