Crystallography Open Database

Information card for entry 1560043

Preview

Coordinates	1560043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H23 N3 O3.99
Calculated formula	C32 H23 N3 O3.9875
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	9.2447 ± 0.0009 Å
b	14.4694 ± 0.0013 Å
c	19.3202 ± 0.0018 Å
α	93.232 ± 0.007°
β	102.634 ± 0.007°
γ	97.795 ± 0.007°
Cell volume	2488.6 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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 all reflections	0.089
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1588
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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