Crystallography Open Database

Information card for entry 4320686

4320685 << 4320686 >> 4320687

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Coordinates	4320686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H13 N3 O3
Calculated formula	C9 H13 N3 O2.75
Title of publication	6-Carboxamido-5,4-Hydroxypyrimidinones: A New Class of Heterocyclic Ligands and Their Evaluation as Gadolinium Chelating Agents
Authors of publication	Christopher J. Sunderland; Mauro Botta; Silvio Aime; Kenneth N. Raymond
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	6746 - 6756
a	9.8448 ± 0.0005 Å
b	10.4619 ± 0.0005 Å
c	11.4419 ± 0.0006 Å
α	111.781 ± 0.001°
β	107.377 ± 0.001°
γ	92.768 ± 0.001°
Cell volume	1027.42 ± 0.09 Å³
Cell temperature	123.2 K
Ambient diffraction temperature	123.2 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 significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0551
Goodness-of-fit parameter for significantly intense reflections	2.135
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKalpha
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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