Crystallography Open Database

Information card for entry 1542850

Preview

Coordinates	1542850.cif
Original IUCr paper	HTML

Structure parameters

Formula	C12 H9 Br Cl3 N O
Calculated formula	C12 H9 Br Cl3 N O
SMILES	Brc1ccc(N)cc1.Clc1c(Cl)cc(O)cc1Cl
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	7.0562 ± 0.0015 Å
b	9.373 ± 0.002 Å
c	11.11 ± 0.002 Å
α	83.358 ± 0.006°
β	79.173 ± 0.006°
γ	76.588 ± 0.005°
Cell volume	700 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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