Crystallography Open Database

Information card for entry 1504557

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Structure parameters

Formula	C27 H26 B N O3 Si
Calculated formula	C27 H26 B N O3 Si
SMILES	[Si]12(c3c(O[B](Oc4c1cccc4)(Oc1c2cccc1)[n]1ccccc1)cccc3)CC(C)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	9.1369 ± 0.0003 Å
b	20.4629 ± 0.0005 Å
c	25.729 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4810.5 ± 0.2 Å³
Cell temperature	296.1 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for all reflections included in the refinement	0.0553
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504557.cif
176435	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.	1504557.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504557.cif
42171	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504557 via cif-deposit CGI script.	1504557.cif