Crystallography Open Database

Information card for entry 4107587

Preview

Coordinates	4107587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 B F2 I N3 O
Calculated formula	C17 H15 B F2 I N3 O
SMILES	Ic1ccc(c2n(c3O[B](F)(F)[n]4c(=Cc3n2)c(cc4C)C)C)cc1
Title of publication	Syntheses of Highly Fluorescent GFP-Chromophore Analogues
Authors of publication	Liangxing Wu; Kevin Burgess
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4089 - 4096
a	17.62 ± 0.0006 Å
b	6.4103 ± 0.0002 Å
c	15.8821 ± 0.0006 Å
α	90°
β	111.721 ± 0.002°
γ	90°
Cell volume	1666.5 ± 0.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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