Crystallography Open Database

Information card for entry 4023829

Preview

Coordinates	4023829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H15 B F10 O4
Calculated formula	C29 H15 B F10 O4
SMILES	Fc1c(F)c(F)c(F)c(c1F)[B]1([O]=C(C=C(O1)c1ccc(OC)cc1)c1ccc(OC)cc1)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Highly Intense Fluorescent Diarylboron Diketonate
Authors of publication	Atsushi Nagai; Kenta Kokado; Yuuya Nagata; Manabu Arita; Yoshiki Chujo
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	8605 - 8607
a	19.8126 ± 0.0018 Å
b	10.6735 ± 0.001 Å
c	25.2963 ± 0.0017 Å
α	90°
β	106.387 ± 0.004°
γ	90°
Cell volume	5132.1 ± 0.8 Å³
Cell temperature	109 ± 2 K
Ambient diffraction temperature	109 ± 2 K
Number of distinct elements	5
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	0.1237
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	0.956
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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