CSD Entry EFEMUX01

Hydrogens Bond types Disorder

Packing Options None Unit Cell 3x3x3

C₉ H₇ Cl₂ N₅

Space Group: C 2/c

a 19.136(3) b 8.6409(12) c 13.5549(18)

α 90 β 109.172(2) γ 90

R-Factor: 2.81%

Temperature (K): Room Temp.(283-303)

Identifier	EFEMUX01
Source Database	as531be
Reliability Score	Explain score
Author(s)	B.Sridhar, K.Ravikumar
Reference	Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. (2009), 65, o460, doi:10.1107/S0108270109030960
Formula	C₉ H₇ Cl₂ N₅
Compound	6-(2,3-Dichlorophenyl)-1,2,4-triazine-3, 5-diamine
Synonym	Lamotrigine; Lamictal
Space Group	C 2/c
Cell Lengths	a 19.136(3) b 8.6409(12) c 13.5549(18)
Cell Angles	α 90 β 109.172(2) γ 90
Cell Volume	2117.02
Z, Z'	Z: 8 Z': 1
R-Factor (%)	2.81
SMILES	Nc1nnc(c(N)n1)c1cccc(Cl)c1Cl
Reduced Cell Lengths	a 8.6409 b 10.4982 c 13.5549
Reduced Cell Angles	α 107.416 β 90 γ 114.302
Reduced Cell Volume	1058.51
Temperature (K)	Room Temp.(283-303)
Density (CCDC)	1.607
Average Sigma (C-C)	0 <= sigma <= 0.005
Radiation Probe	x-ray
Bioactivity	antiepileptic drug; used in the treatment of bipolar I disorder
Habit	block
Recrystallisation Solvent	methanol
Deposition Numbers	IUCR Coeditor Code: IUCr DN3123
CCDC Number	CCDC 749719
Experiment Type	single crystal
Colour	colorless

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Added to CSD: 24th November 2009; Last modified: 2nd December 2009; Published in WebCSD: 15th December 2009 11:57:05