Crystallography Open Database

Information card for entry 7117469

Preview

Coordinates	7117469.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H10 Al F36 N O4 S
Calculated formula	C31 H10 Al F36 N O4 S
Title of publication	Bis(phenothiazine)arene diradicaloids: isolation, characterization and crystal structures
Authors of publication	Xingyong Wang; Zaichao Zhang; You Song; Yuanting Su; Xinping Wang
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	11822
a	14.2945 ± 0.0019 Å
b	19.666 ± 0.003 Å
c	19.9786 ± 0.0019 Å
α	90°
β	134.333 ± 0.006°
γ	90°
Cell volume	4017.3 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
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	0.044
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7117469.cif
148153	2015-07-12	cif/ Adding structures of 7117469, 7117470, 7117471, 7117472 via cif-deposit CGI script.	7117469.cif