Crystallography Open Database

Information card for entry 4338120

Preview

Coordinates	4338120.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	JBWW15 B
Formula	C27 H32 B Br2 Cl3 Co F2 N7 O4
Calculated formula	C27 H32 B Br2 Cl3 Co F2 N7 O4
SMILES	Brc1c(c2n(c1C)[B](F)(F)[n]1c(c(Br)c(c1=C2c1cc[n]([Co]23(Cl)([N](O)=C(C(=N2=O)C)C)[N](O)=C(C(=N3=O)C)C)cc1)C)C)C.ClCCl
Title of publication	Light-Driven Hydrogen Evolution by BODIPY-Sensitized Cobaloxime Catalysts.
Authors of publication	Bartelmess, Juergen; Francis, Aaron J.; El Roz, Karim A.; Castellano, Felix N.; Weare, Walter W.; Sommer, Roger D.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	9
Pages of publication	4527 - 4534
a	8.6485 ± 0.0004 Å
b	12.5074 ± 0.0005 Å
c	16.9781 ± 0.0008 Å
α	82.983 ± 0.002°
β	79.078 ± 0.002°
γ	72.351 ± 0.002°
Cell volume	1714.27 ± 0.13 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
179484 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/81.	4338120.cif
115757	2014-06-05	cif/ Updating files of 4338119, 4338120 Original log message: Adding full bibliography for 4338119--4338120.cif.	4338120.cif
109443	2014-04-13	cif/ Adding structures of 4338120 via cif-deposit CGI script.	4338120.cif