Crystallography Open Database

Information card for entry 7150954

Preview

Coordinates	7150954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H33 B F2 N2 O2
Calculated formula	C31 H33 B F2 N2 O2
SMILES	F[B]1(F)OC(=CC(=[O]1)c1[nH]c(c(c1CC)CC)c1ccccc1)c1[nH]c(c2ccccc2)c(c1CC)CC
Title of publication	Selective iodinated dipyrrolyldiketone BF2 complexes as potential building units for oligomeric systems
Authors of publication	Maeda, Hiromitsu; Haketa, Yohei
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2008
Journal volume	6
Journal issue	17
Pages of publication	3091 - 3095
a	10.962 ± 0.007 Å
b	11.536 ± 0.006 Å
c	12.261 ± 0.006 Å
α	77.123 ± 0.017°
β	75.75 ± 0.02°
γ	62.248 ± 0.019°
Cell volume	1319.3 ± 1.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1034
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1485
Weighted residual factors for all reflections included in the refinement	0.1746
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
180295 (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 7/15/09.	7150954.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150954.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150954.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.	7150954.cif