Crystallography Open Database

Information card for entry 7217641

Preview

Coordinates	7217641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H40 N3 O7 Sc
Calculated formula	C55 H40 N3 O7 Sc
SMILES	[Sc]123(Oc4cc5ccccc5cc4c4oc5ccccc5[n]14)(Oc1cc4ccccc4cc1c1oc4ccccc4[n]21)Oc1cc2ccccc2cc1c1oc2ccccc2[n]31.O(CC)CC
Title of publication	Substituted naphtholates of rare earth metals as emissive materials
Authors of publication	Balashova, Tatyana V.; Belova, Nadezhda A.; Burin, Mikhail E.; Kuzyaev, Dmitry M.; Rumyantzev, Roman V.; Fukin, Georgii K.; Pushkarev, Anatoly P.; Ilichev, Vasily A.; Grishin, Ivan D.; Shestakov, Alexander F.; Bochkarev, Mikhail N.
Journal of publication	RSC Advances
Year of publication	2014
a	12.8021 ± 0.0002 Å
b	13.45 ± 0.0003 Å
c	14.9393 ± 0.0003 Å
α	85.254 ± 0.0015°
β	67.0451 ± 0.0017°
γ	66.3028 ± 0.0018°
Cell volume	2160.58 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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
180507 (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 7/21/76.	7217641.cif
121784	2014-08-08	cif/ Adding structures of 7217641, 7217642, 7217643 via cif-deposit CGI script.	7217641.cif