Crystallography Open Database

Information card for entry 4346661

Preview

Coordinates	4346661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H45 Br2 Mn2 N3 O9 S3
Calculated formula	C24 H45 Br2 Mn2 N3 O9 S3
SMILES	[Br-].[Br-].[Mn]123([Mn]([S]1CC[NH3+])([S]2CC[NH3+])([S]3CC[NH3+])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	CORM-EDE1: A Highly Water-Soluble and Nontoxic Manganese-Based photoCORM with a Biogenic Ligand Sphere.
Authors of publication	Mede, Ralf; Klein, Moritz; Claus, Ralf A.; Krieck, Sven; Quickert, Stefanie; Görls, Helmar; Neugebauer, Ute; Schmitt, Michael; Gessner, Guido; Heinemann, Stefan H.; Popp, Jürgen; Bauer, Michael; Westerhausen, Matthias
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	1
Pages of publication	104 - 113
a	12.7912 ± 0.0003 Å
b	12.9643 ± 0.0003 Å
c	13.1949 ± 0.0003 Å
α	76.672 ± 0.001°
β	69.999 ± 0.001°
γ	60.895 ± 0.001°
Cell volume	1791 ± 0.07 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
231911 (current)	2019-11-23	cif/ Adding structures of 4346660, 4346661, 4346662 via cif-deposit CGI script.	4346661.cif