Crystallography Open Database

Information card for entry 7710176

Preview

Coordinates	7710176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H54 N5 O47 P V14
Calculated formula	C30 H54 N5 O47 P V14
SMILES	[V]1234([O]5[V]67([O]8[V]9%10([O]16)(O[V]16([O]%11%12[V]%13%14([O]%15[V]%16%17%18([O]%19[V]%20%21%22([O]%23%16[V]%16([OH]%17)(O%22)(O[V]%17%228([O]9([V]([OH]%10)(O[V]8%11([OH]1)([O]%20[V]%15%19([O]%148)=O)=O)(O%22)(O%21)=O)P%12%23=[O]12[V](O%13)(O3)(O%18)([OH][V]51([O]7%17)(=O)O%16)=O)=O)=O)=O)=O)(O6)=O)(=O)O4)=O)=O)=O.O.O.[nH+]1cc(ccc1)C.O.O.O.[nH+]1cc(ccc1)C.[nH+]1cc(ccc1)C.[nH+]1cc(ccc1)C.[nH+]1cc(ccc1)C
Title of publication	New phosphotetradecavanadate hybrids: crystal structure, DFT analysis, stability and binding interactions with bio-macromolecules
Authors of publication	Zarroug, Rim; Artetxe, Beñat; Ayed, Brahim; López, Xavier; Ribeiro, Nádia; Correia, Isabel; Pessoa, João Costa
Journal of publication	Dalton Transactions
Year of publication	2022
a	14.0745 ± 0.0003 Å
b	34.2555 ± 0.0005 Å
c	14.1623 ± 0.0003 Å
α	90°
β	115.364 ± 0.002°
γ	90°
Cell volume	6169.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0738
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1429
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
274858 (current)	2022-05-04	cif/ Adding structures of 7710175, 7710176 via cif-deposit CGI script.	7710176.cif