Crystallography Open Database

Information card for entry 4026260

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Structure parameters

Formula	C19 H11 Br N4
Calculated formula	C19 H11 Br N4
SMILES	Brc1c2c(ccc1)c(ccc2)n1cc(c2ccc(C#N)cc2)nn1
Title of publication	Installation/Modulation of the Emission Response via Click Reaction
Authors of publication	Subhendu Sekhar Bag; Rajen Kundu
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	3348 - 3356
a	10.989 ± 0.002 Å
b	11.956 ± 0.002 Å
c	14.877 ± 0.004 Å
α	105.234 ± 0.005°
β	94.855 ± 0.005°
γ	116.184 ± 0.004°
Cell volume	1646.4 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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