Crystallography Open Database

Information card for entry 2108583

Preview

Coordinates	2108583.cif
Structure factors	2108583.hkl
Original IUCr paper	HTML

Structure parameters

Formula	C30 H44 N30 O32 V10
Calculated formula	C30 H44 N30 O32 V10
SMILES	c12c(nc[nH+]c1N)[nH]cn2.O.O.[O]1[V]2345[O]6[V]789(O[V]%10%11%12(=O)O[V]%13%14%15([O]3[V]3%16%17(O[V]%18%19(=O)(O[V]%20%216(=O)[O]7[V]6(O%11)(O[V](O%18)([O]4%16%19%206)(O%17)(=O)O%21)(O%133)[O]58%12%14[V]1(O%10)(O9)(=O)O%15)O2)=O)=O)=O.c12c([nH+]cnc1[nH]cn2)N.c12c(nc[nH+]c1N)[nH]cn2.O.O.Nc1[nH+]cnc2[nH]cnc12.c12c([nH]cn2)nc[nH+]c1N.c12c(nc[nH+]c1N)[nH]cn2
Title of publication	Crystal engineering of an adenine‒decavanadate molecular device towards label-free chemical sensing and biological screening
Authors of publication	Sedghiniya, Sima; Soleimannejad, Janet; Jahani, Zohreh; Davoodi, Jamshid; Janczak, Jan
Journal of publication	Acta Crystallographica Section B
Year of publication	2020
Journal volume	76
Journal issue	1
a	11.3756 ± 0.0003 Å
b	11.5611 ± 0.0003 Å
c	14.0894 ± 0.0004 Å
α	73.533 ± 0.002°
β	67.176 ± 0.003°
γ	60.845 ± 0.003°
Cell volume	1481.18 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
247185 (current)	2020-01-24	cif/ hkl/ Adding structures of 2108583 via cif-deposit CGI script.	2108583.cif 2108583.hkl