Crystallography Open Database

Information card for entry 7150868

Preview

Coordinates	7150868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 B O2
Calculated formula	C12 H11 B O2
SMILES	B(O)(O)c1c(cccc1)c1ccccc1
Title of publication	Supramolecular structures and spontaneous resolution: the case of ortho-substituted phenylboronic acids
Authors of publication	Filthaus, Matthias; Oppel, Iris M.; Bettinger, Holger F.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2008
Journal volume	6
Journal issue	7
Pages of publication	1201 - 1207
a	8.2637 ± 0.0009 Å
b	9.2893 ± 0.0008 Å
c	14.5479 ± 0.0019 Å
α	98.514 ± 0.009°
β	104.995 ± 0.01°
γ	99.904 ± 0.009°
Cell volume	1040.7 ± 0.2 Å³
Cell temperature	108 ± 2 K
Ambient diffraction temperature	108 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1072
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1427
Weighted residual factors for all reflections included in the refinement	0.159
Goodness-of-fit parameter for all reflections included in the refinement	0.863
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
180294 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/08.	7150868.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150868.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150868.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7150868.cif