Crystallography Open Database

Information card for entry 2100534

Preview

Coordinates	2100534.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	N-(4-Fluorophenyl)-2-chloronicotinamide monohydrate
Formula	C12 H10 Cl F N2 O2
Calculated formula	C12 H10 Cl F N2 O2
SMILES	n1c(Cl)c(ccc1)C(=O)Nc1ccc(F)cc1.O
Title of publication	Nine <i>N</i>-aryl-2-chloronicotinamides: supramolecular structures in one, two and three dimensions
Authors of publication	Cuffini, Silvia; Glidewell, Christopher; Low, John N.; de Oliviera, Aline G.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.
Journal of publication	Acta Crystallographica Section B
Year of publication	2006
Journal volume	62
Journal issue	4
Pages of publication	651 - 665
a	6.8033 ± 0.0004 Å
b	8.1303 ± 0.0003 Å
c	11.5356 ± 0.0006 Å
α	84.032 ± 0.003°
β	84.297 ± 0.002°
γ	69.569 ± 0.003°
Cell volume	593.32 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0751
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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