Crystallography Open Database

Information card for entry 4514948

Preview

Coordinates	4514948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H26 Mn2 N2 O11 Se2
Calculated formula	C34 H26 Mn2 N2 O11 Se2
SMILES	[Se]1([Mn]2([Se]([Mn]1([n]1ccc(cc1)C(=O)OCCOCCOC(=O)c1cc[n]2cc1)(C#[O])(C#[O])C#[O])c1ccccc1)(C#[O])(C#[O])C#[O])c1ccccc1
Title of publication	Selenolato-Bridged Manganese(I)-Based Dinuclear Metallacycles as Potential Anticancer Agents and Photo-CORMs
Authors of publication	Kumar, Udit; Roy, Sritama; Jha, Raushan Kumar; Vidhyapriya, Pitchavel; Sakthivel, Natarajan; Manimaran, Bala.
Journal of publication	ACS Omega
Year of publication	2019
Journal volume	4
Journal issue	1
Pages of publication	1923
a	11.7532 ± 0.0006 Å
b	14.9001 ± 0.0007 Å
c	20.9384 ± 0.0014 Å
α	90°
β	105.744 ± 0.007°
γ	90°
Cell volume	3529.2 ± 0.4 Å³
Cell temperature	200 ± 0.14 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.0648
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	0.946
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
220114 (current)	2019-10-28	cif/ Adding structures of 4514948 via cif-deposit CGI script.	4514948.cif