Crystallography Open Database

Information card for entry 1553579

Preview

Coordinates	1553579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 B F2 N5 O
Calculated formula	C17 H12 B F2 N5 O
Title of publication	Copper-assisted azide‒alkyne cycloaddition chemistry as a tool for the production of emissive boron difluoride 3-cyanoformazanates
Authors of publication	Barbon, Stephanie M.; Novoa, Samantha; Bender, Desiree; Groom, Hilary; Luyt, Leonard G.; Gilroy, Joe B.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	2
Pages of publication	178
a	10.248 ± 0.006 Å
b	14.634 ± 0.007 Å
c	11.146 ± 0.005 Å
α	90°
β	107.352 ± 0.018°
γ	90°
Cell volume	1595.5 ± 1.4 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
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	0.077
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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