Crystallography Open Database

Information card for entry 7218597

Preview

Coordinates	7218597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H40 B Cl3 F2 N5 O4 S2
Calculated formula	C60 H40 B Cl3 F2 N5 O4 S2
Title of publication	Phenothiazine-azaBODIPY-fullerene supramolecules: syntheses, structural characterization, and photochemical studies.
Authors of publication	Bandi, Venugopal; Gobeze, Habtom B.; Nesterov, Vladimir N.; Karr, Paul A.; D'Souza, Francis
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2014
Journal volume	16
Journal issue	46
Pages of publication	25537 - 25547
a	7.9981 ± 0.0014 Å
b	15.012 ± 0.003 Å
c	22.533 ± 0.005 Å
α	108.53 ± 0.003°
β	99.724 ± 0.003°
γ	92.76 ± 0.002°
Cell volume	2513.3 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1497
Residual factor for significantly intense reflections	0.0863
Weighted residual factors for significantly intense reflections	0.2051
Weighted residual factors for all reflections included in the refinement	0.2368
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
180516 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/85.	7218597.cif
126559	2014-11-06	cif/ Updating files of 7218597 Original log message: Adding full bibliography for 7218597.cif.	7218597.cif
125953	2014-10-29	cif/ Adding structures of 7218597 via cif-deposit CGI script.	7218597.cif