Crystallography Open Database

Information card for entry 7110580

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Structure parameters

Formula	C15 H20 N4 O6
Calculated formula	C15 H20 N4 O6
SMILES	O=C1NC(=O)NC(=O)C1(CC)CCCC1(CC)C(=O)NC(=O)NC1=O
Title of publication	Self-assembly of a [2 × 2] hydrogen bonded grid
Authors of publication	Lipkowski, Piotr; Bielejewska, Anna; Timmerman, Peter; Reinhoudt, David N.; Kooijman, Huub; Spek, Anthony L.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	14
Pages of publication	1311
a	6.5364 ± 0.0006 Å
b	10.81 ± 0.0012 Å
c	11.7511 ± 0.0012 Å
α	79.96 ± 0.005°
β	85.799 ± 0.006°
γ	88.868 ± 0.006°
Cell volume	815.38 ± 0.14 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0333
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110580.cif
180219	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/05.	7110580.cif
95430	2014-01-28	cif/ Adding structures of 7110580 via cif-deposit CGI script.	7110580.cif