Crystallography Open Database

Information card for entry 7154011

Preview

Coordinates	7154011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H8 B F2 N3 O
Calculated formula	C15 H8 B F2 N3 O
SMILES	[B]1(F)(F)N2C(=O)c3c(cccc3)C2=C(c2cccc[n]12)C#N
Title of publication	Synthesis and spectroscopic properties of novel meso-cyano boron-pyridyl-isoindoline dyes.
Authors of publication	Liu, Hui; Lu, Hua; Wu, Fan; Li, Zhifang; Kobayashi, Nagao; Shen, Zhen
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	41
Pages of publication	8223 - 8229
a	7.2029 ± 0.0007 Å
b	9.499 ± 0.0009 Å
c	19.3231 ± 0.0019 Å
α	81.188 ± 0.001°
β	84.179 ± 0.002°
γ	79.417 ± 0.002°
Cell volume	1280.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1595
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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