Crystallography Open Database

Information card for entry 7711472

Preview

Coordinates	7711472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 Mn O9
Calculated formula	C23 H22 Mn O9
SMILES	[Mn]12(OC3C(=[O]1)c1ccccc1C(=O)C=3C)(OC1C(=[O]2)c2ccccc2C(=O)C=1C)([OH]C)[OH2].O
Title of publication	Metal complexes of pro-vitamin K3 analog phthiocol (2-hydroxy-3-methylnaphthalene-1,4-dione): Synthesis, Characterization and anticancer activity
Authors of publication	Harihar, Shital; Mone, Nishigandha Sanjay; Satpute, Surekha Khandu; Chadar, Dattatray; Chakravarty, Debamitra; Weyhermueller, Thomas; Butcher, R. J.; Salunke-Gawali, Sunita
Journal of publication	Dalton Transactions
Year of publication	2022
a	8.0352 ± 0.0016 Å
b	17.307 ± 0.004 Å
c	15.532 ± 0.003 Å
α	90°
β	104.09 ± 0.03°
γ	90°
Cell volume	2095 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.2059
Residual factor for significantly intense reflections	0.0792
Weighted residual factors for significantly intense reflections	0.1385
Weighted residual factors for all reflections included in the refinement	0.1787
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
278572 (current)	2022-10-14	cif/ Adding structures of 7711472, 7711473, 7711474, 7711475, 7711476 via cif-deposit CGI script.	7711472.cif