Crystallography Open Database

Information card for entry 4346257

Preview

Coordinates	4346257.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H48 Mn4 N4 O14 S4
Calculated formula	C62 H48 Mn4 N4 O14 S4
SMILES	C(#[O])[Mn]12(C#[O])(C#[O])[n]3ccc(c4cc[n](cc4)[Mn]4(C#[O])(C#[O])(C#[O])[S](c5ccccc5)[Mn](C#[O])(C#[O])(C#[O])([n]5ccc(cc5)c5cc[n]([Mn](C#[O])(C#[O])([S]1c1ccccc1)(C#[O])[S]2c1ccccc1)cc5)[S]4c1ccccc1)cc3.O=C(C)C.O=C(C)C
Title of publication	Self-assembly of Thiolato-Bridged Manganese(I)-Based Metallarectangles: One-pot Synthesis and Structural Characterization.
Authors of publication	Ashok Kumar, Chowan; Nagarajaprakash, R.; Ramakrishna, Buthanapalli; Manimaran, Bala
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	17
Pages of publication	8406 - 8414
a	11.5167 ± 0.0005 Å
b	16.8489 ± 0.0008 Å
c	16.4263 ± 0.0006 Å
α	90°
β	93.549 ± 0.004°
γ	90°
Cell volume	3181.3 ± 0.2 Å³
Cell temperature	213 ± 90 K
Ambient diffraction temperature	213 ± 90 K
Number of distinct elements	6
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	0.0864
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
231694 (current)	2019-11-23	cif/ Adding structures of 4346256, 4346257, 4346258, 4346259 via cif-deposit CGI script.	4346257.cif