Crystallography Open Database

Information card for entry 1504554

Preview

Coordinates	1504554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 B Cl3 O5
Calculated formula	C27 H22 B Cl3 O5
SMILES	ClC(Cl)Cl.O1c2c(cccc2)C2c3c(O[B]1(Oc1c2cccc1)[O]=C1C=C(OC(=C1)C)C)cccc3
Title of publication	Fine-tuning of boron complexes with cage-shaped ligand geometry: rational design of triphenolic ligand as a template for structure control.
Authors of publication	Yasuda, Makoto; Yoshioka, Sachiko; Nakajima, Hideto; Chiba, Kouji; Baba, Akio
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	5
Pages of publication	929 - 932
a	8.8892 ± 0.0012 Å
b	9.3224 ± 0.0013 Å
c	16.548 ± 0.002 Å
α	75.822 ± 0.004°
β	83.017 ± 0.004°
γ	73.858 ± 0.003°
Cell volume	1275 ± 0.3 Å³
Cell temperature	273.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.1477
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504554.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504554.cif
42168	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504554 via cif-deposit CGI script.	1504554.cif