Crystallography Open Database

Information card for entry 4023828

Preview

Coordinates	4023828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H25 B O4
Calculated formula	C29 H25 B O4
SMILES	[O]1=C(c2ccc(OC)cc2)C=C(O[B]1(c1ccccc1)c1ccccc1)c1ccc(OC)cc1
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	8.36 ± 0.03 Å
b	13.64 ± 0.06 Å
c	20.85 ± 0.1 Å
α	101.61 ± 0.15°
β	95.4 ± 0.2°
γ	94.3 ± 0.2°
Cell volume	2307 ± 17 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.167
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	0.851
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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