Crystallography Open Database

Information card for entry 7053692

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Coordinates	7053692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H11 N5 O3
Calculated formula	C8 H11 N5 O3
SMILES	O=c1[nH]c(N)nc2n(c[nH+]c12)CC.[O-]C=O
Title of publication	Nucleic acids in two dimensions: layers of base pairs linked by carboxylate
Authors of publication	Corral, Eva; Kooijman, Huub; Spek, Anthony L.; Reedijk, Jan
Journal of publication	New Journal of Chemistry
Year of publication	2007
Journal volume	31
Journal issue	1
Pages of publication	21
a	7.4575 ± 0.0012 Å
b	11.6882 ± 0.0012 Å
c	12.8664 ± 0.0015 Å
α	114.651 ± 0.01°
β	94.767 ± 0.011°
γ	101.729 ± 0.01°
Cell volume	980.1 ± 0.2 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	0.0673
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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