Crystallography Open Database

Information card for entry 7117470

Preview

Coordinates	7117470.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69.8 H27.6 Al2 Cl3.61 F72 N2 O8 S2
Calculated formula	C69.804 H27.608 Al2 Cl3.608 F72 N2 O8 S2
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	13.604 ± 0.003 Å
b	20.135 ± 0.005 Å
c	16.634 ± 0.004 Å
α	90°
β	93.113 ± 0.004°
γ	90°
Cell volume	4549.6 ± 1.9 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1709
Residual factor for significantly intense reflections	0.1031
Weighted residual factors for significantly intense reflections	0.2636
Weighted residual factors for all reflections included in the refinement	0.2887
Goodness-of-fit parameter for all reflections included in the refinement	1.405
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	7117470.cif
176428	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.	7117470.cif
148153	2015-07-12	cif/ Adding structures of 7117469, 7117470, 7117471, 7117472 via cif-deposit CGI script.	7117470.cif