Crystallography Open Database

Information card for entry 8104844

Preview

Coordinates	8104844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H54 N6 O28 V10
Calculated formula	C27 H54 N6 O28 V10
SMILES	[V]1(O[V](O[V]23(O[V]456O[V]7(O[V](O4)(O2)(=O)O[V](O7)(O3)=O)(O)(O[V]2(O[V](=O)O[V](O1)(O2)(O5)=O)=O)O6)=O)(O)=O)(O)=O.C1CCCCC2N1CCC[NH+]=2.C1CCN2C(CC1)=[NH+]CCC2.C1C[NH+]=C2CCCCCN2C1
Title of publication	The crystal structure of tris(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium) trihydrodecavanadate(V), C27H54N6O28V10
Authors of publication	Huo, Yueyang; He, Qingpeng; Wang, Yong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	401 - 404
a	11.3803 ± 0.0003 Å
b	14.0832 ± 0.0004 Å
c	16.2352 ± 0.0007 Å
α	91.784 ± 0.003°
β	104.264 ± 0.003°
γ	107.112 ± 0.002°
Cell volume	2395.05 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0404
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
273927 (current)	2022-03-23	cif/ Adding structures of 8104844 via cif-deposit CGI script.	8104844.cif