Crystallography Open Database

Information card for entry 4029348

Preview

Coordinates	4029348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 I2 N6
Calculated formula	C20 H16 I2 N6
SMILES	c1(c(c(C)nn1c1ccccc1)I)/N=N/c1c(c(C)nn1c1ccccc1)I
Title of publication	Oxidative Dehydrogenative Couplings of Pyrazol-5-amines Selectively Forming Azopyrroles.
Authors of publication	Jiang, Bo; Ning, Yi; Fan, Wei; Tu, Shu-Jiang; Li, Guigen
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	9
Pages of publication	4018 - 4024
a	8.4458 ± 0.0004 Å
b	10.7913 ± 0.0005 Å
c	11.4138 ± 0.0006 Å
α	90°
β	91.973 ± 0.001°
γ	90°
Cell volume	1039.65 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.033
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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