Crystallography Open Database

Information card for entry 1504556

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Structure parameters

Formula	C24 H20 B N O3 Si
Calculated formula	C24 H20 B N O3 Si
SMILES	[Si]12(c3c(O[B](Oc4c1cccc4)(Oc1c2cccc1)[n]1ccccc1)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	9.1921 Å
b	15.3839 ± 0.0002 Å
c	14.4803 ± 0.0004 Å
α	90°
β	98.4086 ± 0.0015°
γ	90°
Cell volume	2025.65 ± 0.06 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	0.0803
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.363
Diffraction radiation wavelength	0.71069 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.	1504556.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.	1504556.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504556.cif
42170	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504556 via cif-deposit CGI script.	1504556.cif