Crystallography Open Database

Information card for entry 1560049

Preview

Coordinates	1560049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 N3 O4
Calculated formula	C18 H15 N3 O4
Title of publication	Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol
Authors of publication	Rajkumar, Madhu; Desiraju, Gautam R.
Journal of publication	IUCrJ
Year of publication	2021
Journal volume	8
Journal issue	2
Pages of publication	178 - 185
a	17.9122 ± 0.0013 Å
b	7.4259 ± 0.0005 Å
c	12.1765 ± 0.0008 Å
α	90°
β	92.337 ± 0.007°
γ	90°
Cell volume	1618.3 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0563
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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