Crystallography Open Database

Information card for entry 7023726

Preview

Coordinates	7023726.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	JBWW01_B
Formula	C26 H32 B Cl Co F2 N7 O4
Calculated formula	C26 H32 B Cl Co F2 N7 O4
SMILES	[Co]12([N](O)=C(C(=N1=O)C)C)(N(=O)=C(C(=N2=O)C)C)([n]1ccc(cc1)C1=c2[n](c(cc2C)C)[B](n2c(cc(c12)C)C)(F)F)Cl
Title of publication	Synthesis, characterization and structural investigation of novel meso-pyridyl BODIPY-cobaloxime complexes.
Authors of publication	Bartelmess, Juergen; Weare, Walter W.; Sommer, Roger D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	41
Pages of publication	14883 - 14891
a	14.3775 ± 0.0006 Å
b	14.6934 ± 0.0005 Å
c	14.0989 ± 0.0006 Å
α	90°
β	97.256 ± 0.002°
γ	90°
Cell volume	2954.6 ± 0.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179942 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/37.	7023726.cif
90618	2013-11-18	cif/ Adding structures of 7023726, 7023727, 7023728, 7023729 via cif-deposit CGI script.	7023726.cif