Crystallography Open Database

Information card for entry 4345293

Preview

Coordinates	4345293.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	methylene blue gold dichloride
Chemical name	MBAu
Formula	C16 H18 Au Cl2 N3 S
Calculated formula	C16 H18 Au Cl2 N3 S
SMILES	[Au](Cl)[Cl-].[s+]1c2cc(N(C)C)ccc2nc2c1cc(N(C)C)cc2
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	8.281 ± 0.002 Å
b	16.134 ± 0.004 Å
c	14.081 ± 0.004 Å
α	90°
β	105.988 ± 0.005°
γ	90°
Cell volume	1808.5 ± 0.8 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1422
Residual factor for significantly intense reflections	0.1087
Weighted residual factors for significantly intense reflections	0.3515
Weighted residual factors for all reflections included in the refinement	0.3717
Goodness-of-fit parameter for all reflections included in the refinement	1.172
Diffraction radiation probe	x-ray
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
194824 (current)	2017-04-04	cif/ Updating files of 4345291, 4345292, 4345293 Original log message: Adding full bibliography for 4345291--4345293.cif.	4345293.cif
192519	2017-03-01	cif/ Adding structures of 4345291, 4345292, 4345293 via cif-deposit CGI script.	4345293.cif