Crystallography Open Database

Information card for entry 7023728

Preview

Coordinates	7023728.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	JBW03
Formula	C27 H33 B Cl4 Co F2 N7 O4
Calculated formula	C27 H33 B Cl4 Co F2 N7 O4
SMILES	[Co]12(Cl)([N](O)=C(C(=N1=O)C)C)(N(=O)=C(C(=N2=O)C)C)[n]1cc(Cl)c(cc1)C1=c2[n](c(cc2C)C)[B](n2c1c(cc2C)C)(F)F.C(Cl)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	9.8118 ± 0.0003 Å
b	15.3669 ± 0.0004 Å
c	22.9114 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3454.51 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0727
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1641
Weighted residual factors for all reflections included in the refinement	0.1732
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	7023728.cif
90618	2013-11-18	cif/ Adding structures of 7023726, 7023727, 7023728, 7023729 via cif-deposit CGI script.	7023728.cif