Crystallography Open Database

Information card for entry 4024655

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Structure parameters

Formula	C16 H13 N5 O2
Calculated formula	C16 H13 N5 O2
SMILES	c1(ccccc1N=Nc1ccc([nH]1)N=Nc1ccccc1O)O
Title of publication	Near-Infrared Absorbing Azo Dyes: Synthesis and X-ray Crystallographic and Spectral Characterization of Monoazopyrroles, Bisazopyrroles, and a Boron-Azopyrrole Complex
Authors of publication	Yan Li; Brian O. Patrick; David Dolphin
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	5237 - 5243
a	33.59 ± 0.003 Å
b	5.3632 ± 0.0005 Å
c	16.252 ± 0.002 Å
α	90°
β	98.849 ± 0.004°
γ	90°
Cell volume	2892.9 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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