Crystallography Open Database

Information card for entry 2232006

2232005 << 2232006 >> 2232007

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Structure parameters

Chemical name	2-(4-Bromophenyl)-3,4-dihydroisoquinolin-2-ium thiocyanate hemihydrate
Formula	C16 H14 Br N2 O0.5 S
Calculated formula	C16 H14 Br N2 O0.5 S
Title of publication	2-(4-Bromophenyl)-3,4-dihydroisoquinolin-2-ium thiocyanate hemihydrate
Authors of publication	Ma, Yanni; Cao, Fangjun; Zhu, Bin; Hu, Weigang; Zhou, Le
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	10
Pages of publication	o2766
a	9.0211 ± 0.0012 Å
b	9.2685 ± 0.0012 Å
c	10.7284 ± 0.0014 Å
α	81.174 ± 0.002°
β	66.699 ± 0.001°
γ	68.368 ± 0.001°
Cell volume	765.81 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0477
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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