CSD Entry DOXSIS

Hydrogens Bond types Disorder

Packing Options None Unit Cell 3x3x3

C₁₀ H₁₅ N₂ ⁺,I ^-

Space Group: P 2₁ 2₁ 2₁

a 13.705(2) b 9.974(1) c 8.436(1)

α 90 β 90 γ 90

R-Factor: 1.8%

Temperature (K): 200

Identifier	DOXSIS
Source Database	as531be
Reliability Score	Explain score
Author(s)	R.B.Barlow, J.A.K.Howard, O.Johnson
Reference	Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. (1986), 42, 853, doi:10.1107/S0108270186094301
Formula	C₁₀ H₁₅ N₂ ⁺,I ^-
Compound	1-Methyl-2-(3-pyridyl)-1H-pyrrolidinium iodide
Synonym	Nicotine monohydrogen iodide
Space Group	P 2₁ 2₁ 2₁
Cell Lengths	a 13.705(2) b 9.974(1) c 8.436(1)
Cell Angles	α 90 β 90 γ 90
Cell Volume	1153.15
Z, Z'	Z: 4 Z': 1
R-Factor (%)	1.8
SMILES	C[NH+]1CCCC1c1cccnc1.[I-]
Reduced Cell Lengths	a 8.436 b 9.974 c 13.705
Reduced Cell Angles	α 90 β 90 γ 90
Reduced Cell Volume	1153.15
Temperature (K)	200
Density (CCDC)	1.671
Average Sigma (C-C)	0 <= sigma <= 0.005
Radiation Probe	x-ray
Melting Point	349.3-350.9K
Deposition Numbers	IUCR Coeditor Code: IUCr A25881
Experiment Type	single crystal

Select WebCSD Viewer
Viewer Size
Background Colour

Antialias Display (disable if rendering too slow)

Automatically display large diagram for selected entry

Please check the WebCSD FAQs for an answer to your question.

Please visit the Jmol Wiki for further information about Jmol.

Added to CSD: 28th April 1987; Last modified: 26th July 2011; Published in WebCSD: 4th August 2011 10:56:38