Crystallography Open Database

Information card for entry 7203412

7203411 << 7203412 >> 7203413

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Coordinates	7203412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H15 N4 O2
Calculated formula	C10 H15 N4 O2
SMILES	ON1=C([N](=O)C(C1(C)C)(C)C)c1cn[nH]c1
Title of publication	Polymorphs of a pyrazole nitronyl nitroxide and its complexes with metal(ii) hexafluoroacetylacetonates
Authors of publication	Catala, Laure; Wurst, Klaus; Amabilino, David B.; Veciana, Jaume
Journal of publication	Journal of Materials Chemistry
Year of publication	2006
Journal volume	16
Journal issue	26
Pages of publication	2736
a	13.8867 ± 0.0004 Å
b	13.1057 ± 0.0003 Å
c	13.4309 ± 0.0004 Å
α	90°
β	105.917 ± 0.001°
γ	90°
Cell volume	2350.64 ± 0.11 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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