Crystallography Open Database

Information card for entry 4026344

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Structure parameters

Formula	C7 H5 Br N2 S
Calculated formula	C7 H5 Br N2 S
SMILES	Brc1ccc(n2cncc2)s1
Title of publication	Linear Heterocyclic Aromatic Fluorescence Compounds Having Various Donor-Acceptor Spacers Prepared by the Combination of Carbon-Carbon Bond and Carbon-Nitrogen Bond Cross-Coupling Reactions
Authors of publication	Bin Hu; Shu-Jun Fu; Feng Xu; Tao Tao; Hao-Yu Zhu; Kou-Sen Cao; Wei Huang; Xiao-Zeng You
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	4444 - 4456
a	5.992 ± 0.004 Å
b	7.978 ± 0.005 Å
c	9.542 ± 0.007 Å
α	67.835 ± 0.018°
β	71.955 ± 0.019°
γ	77.75 ± 0.02°
Cell volume	399.3 ± 0.5 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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