Crystallography Open Database

Information card for entry 7061060

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Coordinates	7061060.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Mn N4 O3 P S2
Calculated formula	C16 H16 Mn N4 O3 P S2
SMILES	[Mn]1([P]34CN5CN(C4)CN(C3)C5)(Sc3[n]1c1ccccc1s3)(C#[O])(C#[O])C#[O]
Title of publication	Mononuclear Mn complexes featuring N,S-/N,N-donor and 1,3,5-triaza-7-phosphaadamantane ligands: synthesis and electrocatalytic properties
Authors of publication	Kaim, Vishakha; Kaur-Ghumaan, Sandeep
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	43
Pages of publication	20272 - 20279
a	10.0708 ± 0.0007 Å
b	11.9149 ± 0.0008 Å
c	15.6475 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1877.6 ± 0.2 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
270557 (current)	2021-11-10	cif/ Adding structures of 7061060 via cif-deposit CGI script.	7061060.cif