Crystallography Open Database

Information card for entry 4028349

Preview

Coordinates	4028349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 I N5
Calculated formula	C15 H14 I N5
SMILES	Ic1c(ccc(c1)C)Nc1n(c2ccc(cc2)C)nnn1
Title of publication	Pd(II)-Catalyzed Aminotetrazole-directed Ortho-Selective Halogenation of Arenes
Authors of publication	Pradeep Sadhu; Santhosh Kumar Alla; Tharmalingam Punniyamurthy
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	6104 - 6111
a	7.6397 ± 0.0002 Å
b	9.8963 ± 0.0002 Å
c	20.2534 ± 0.0004 Å
α	90°
β	90.154 ± 0.001°
γ	90°
Cell volume	1531.25 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.156
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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