Crystallography Open Database

Information card for entry 7117471

Preview

Coordinates	7117471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71.56 H27.11 Al2 Cl3.11 F72 N2 O8 S2
Calculated formula	C71.562 H27.108 Al2 Cl3.108 F72.018 N2 O8.002 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	10.415 ± 0.0007 Å
b	15.3696 ± 0.0011 Å
c	28.611 ± 0.002 Å
α	90°
β	93.362 ± 0.001°
γ	90°
Cell volume	4572 ± 0.6 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1479
Weighted residual factors for all reflections included in the refinement	0.1603
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
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.	7117471.cif
148153	2015-07-12	cif/ Adding structures of 7117469, 7117470, 7117471, 7117472 via cif-deposit CGI script.	7117471.cif