Crystallography Open Database

Information card for entry 2204595

2204594 << 2204595 >> 2204596

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2204595.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	1-Benzylsulfanyl-2-(benzylsulfanylmethyl)propanaminium chloride
Formula	C18 H24 Cl N S2
Calculated formula	C18 H24 Cl N S2
SMILES	[Cl-].[NH3+]CC(CSCc1ccccc1)CSCc1ccccc1
Title of publication	1-Benzylsulfanyl-2-(benzylsulfanylmethyl)propanaminium chloride
Authors of publication	Cline, Daniel J.; Schnieder, Joel P.; Thorpe, Colin; Yap, Glenn P. A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	11
Pages of publication	o1972 - o1974
a	16.396 ± 0.004 Å
b	31.633 ± 0.008 Å
c	7.1438 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3705.2 ± 1.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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