Crystallography Open Database

Information card for entry 1504555

Preview

Coordinates	1504555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H25 B Cl6 O5 Si
Calculated formula	C28 H25 B Cl6 O5 Si
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.[Si]12(c3c(O[B](Oc4c1cccc4)(Oc1c2cccc1)[O]=C1C=C(OC(=C1)C)C)cccc3)C
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	12.7774 ± 0.0013 Å
b	18.6212 ± 0.0018 Å
c	14.6414 ± 0.0017 Å
α	90°
β	109.02 ± 0.003°
γ	90°
Cell volume	3293.4 ± 0.6 Å³
Cell temperature	273.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.2471
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	1504555.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504555.cif
42169	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504555 via cif-deposit CGI script.	1504555.cif