Crystallography Open Database

Information card for entry 4312216

Preview

Coordinates	4312216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H26 B3 N3 O6
Calculated formula	C25 H26 B3 N3 O6
SMILES	[B@]123[N](=Cc4c(O1)cccc4)CC[N]1[B@](Oc4c(C=1)cccc4)(O2)OB(O3)c1ccccc1.N(C=O)(C)C
Title of publication	Preparation and Structural Characterization of Three Types of Homo- and Heterotrinuclear Boron Complexes: Salen{[B-O-B][O2BOH]}, Salen{[B-O-B][O2BPh]}, and Salen{[B-O-B][O2P(O)Ph]}
Authors of publication	Gabriela Vargas; Irán Hernández; Herbert Höpfl; María-Eugenia Ochoa; Dolores Castillo; Norberto Farfán; Rosa Santillan; Elizabeth Gómez
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	8490 - 8500
a	9.9136 ± 0.0012 Å
b	10.1719 ± 0.0012 Å
c	23.553 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2375.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	1.178
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179161 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/22.	4312216.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312216.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312216.cif
11788	2011-02-22	cif/4/ Redepositing CIFs that were formally processed with an old version of cif_fix_values script.	4312216.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4312216.cif
3721	2010-11-17	../uploads/cif-deposit/cod/cif Adding structures of 4312216 via cif-deposit CGI script.	4312216.cif