Crystallography Open Database

Information card for entry 7020362

7020361 << 7020362 >> 7020363

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Structure parameters

Formula	C12 H12 N2 O6
Calculated formula	C12 H12 N2 O6
SMILES	C(=O)(CNC(=O)c1cccc(c1)C(=O)NCC(=O)O)O
Title of publication	Pseudopeptidic ligands: exploring the self-assembly of isophthaloylbisglycine (H2IBG) and divalent metal ions.
Authors of publication	Dokorou, Vassiliki N.; Milios, Constantinos J.; Tsipis, Athanassios C.; Haukka, Matti; Weidler, Peter G.; Powell, Annie K.; Kostakis, George E.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	40
Pages of publication	12501 - 12513
a	6.4778 ± 0.0014 Å
b	7.3896 ± 0.0011 Å
c	26.049 ± 0.005 Å
α	90°
β	95.345 ± 0.016°
γ	90°
Cell volume	1241.5 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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