Crystallography Open Database

Information card for entry 7062315

Preview

Coordinates	7062315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 N4 O4
Calculated formula	C17 H16 N4 O4
SMILES	O=C(NCc1cc[nH+]cc1)Nc1c2c(ccc1)cccc2.O=N(=O)[O-]
Title of publication	Assemblies of salts of urea and thiourea derivatives and release of hosts from composites with calcium oxide
Authors of publication	Brahma, Rinki; Baruah, Jubaraj Bikash
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	13
Pages of publication	6211 - 6223
a	15.1546 ± 0.001 Å
b	13.0529 ± 0.0009 Å
c	16.4184 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3247.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0895
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	1.258
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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