Crystallography Open Database

Information card for entry 1542856

Preview

Coordinates	1542856.cif
Original IUCr paper	HTML

Structure parameters

Formula	C12 H8 Cl5 N O
Calculated formula	C12 H8 Cl5 N O
SMILES	Clc1c(Cl)c(Cl)c(O)cc1.Clc1cc(N)ccc1Cl
Title of publication	Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals
Authors of publication	Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R.
Journal of publication	IUCrJ
Year of publication	2014
Journal volume	1
Journal issue	4
Pages of publication	228 - 239
a	7.206 ± 0.0008 Å
b	9.2558 ± 0.001 Å
c	11.3203 ± 0.0012 Å
α	99.693 ± 0.007°
β	99.616 ± 0.007°
γ	101.387 ± 0.007°
Cell volume	713.76 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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