CSD Entry BOCGAB

Hydrogens Bond types Disorder

Packing Options None Unit Cell 3x3x3

C₁₅ H₂₇ N₂ ⁺,C₃ Br₂ F₆,Br ^-

Space Group: P 2₁ 2₁ 2₁

a 8.1710(10) b 12.0430(10) c 23.818(2)

α 90 β 90 γ 90

R-Factor: 4.17%

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

Identifier	BOCGAB
Source Database	as531be
Reliability Score	Explain score
Author(s)	A.Farina, S.V.Meille, M.T.Messina, P.Metrangolo, G.Resnati, G.Vecchio
Reference	Angew.Chem.,Int.Ed. (1999), 38, 2433, doi:10.1002/(SICI)1521-3773(19990816)38:16<2433::AID-ANIE2433>3.3.CO;2-4
Formula	C₁₅ H₂₇ N₂ ⁺,C₃ Br₂ F₆,Br ^-
Compound	(-)-Sparteine hydrobromide rac-1,2- dibromohexafluoropropane
Space Group	P 2₁ 2₁ 2₁
Cell Lengths	a 8.1710(10) b 12.0430(10) c 23.818(2)
Cell Angles	α 90 β 90 γ 90
Cell Volume	2343.77
Z, Z'	Z: 4 Z': 1
R-Factor (%)	4.17
SMILES	C1CCC2[NH+](C1)CC1CC2CN2CCCCC12.FC(F)(F)C(F)(Br)C(F)(F)Br.[Br-]
Reduced Cell Lengths	a 8.171 b 12.043 c 23.818
Reduced Cell Angles	α 90 β 90 γ 90
Reduced Cell Volume	2343.77
Temperature (K)	Room Temp.(283-303)
Density (CCDC)	1.772
Average Sigma (C-C)	0.01 < sigma <= 0.03
Radiation Probe	x-ray
Remarks	No study temperature is reported.
Habit	prismatic
Melting Point	105deg.C(dec.)
CCDC Number	CCDC 112056
Experiment Type	single crystal
Colour	light yellow

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: 11th January 2000; Last modified: 26th July 2011; Published in WebCSD: 4th August 2011 10:55:22