Crystallography Open Database

Information card for entry 4345291

Preview

Coordinates	4345291.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Methylene blue copper dichloride
Chemical name	copper(I) 3,7-bis(Dimethylamino)-phenothiazin-5-ium chloride
Formula	C16 H18 Cl2 Cu N3 S
Calculated formula	C16 H18 Cl2 Cu N3 S
SMILES	[Cu](Cl)(Cl)N1c2c(Sc3cc(N(C)C)ccc13)cc(cc2)N(C)C
Title of publication	Hierarchy of Supramolecular Arrangements and Building Blocks: Inverted Paradigm of Crystal Engineering in the Unprecedented Metal Coordination of Methylene Blue.
Authors of publication	Canossa, Stefano; Bacchi, Alessia; Graiff, Claudia; Pelagatti, Paolo; Predieri, Giovanni; Ienco, Andrea; Manca, Gabriele; Mealli, Carlo
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	6
Pages of publication	3512 - 3516
a	7.7053 ± 0.0003 Å
b	9.9702 ± 0.0007 Å
c	11.2564 ± 0.0008 Å
α	86.236 ± 0.006°
β	71.67 ± 0.006°
γ	80.892 ± 0.005°
Cell volume	810.41 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0312
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	0.7 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
194824 (current)	2017-04-04	cif/ Updating files of 4345291, 4345292, 4345293 Original log message: Adding full bibliography for 4345291--4345293.cif.	4345291.cif
192519	2017-03-01	cif/ Adding structures of 4345291, 4345292, 4345293 via cif-deposit CGI script.	4345291.cif