Crystallography Open Database

Information card for entry 7247924

Preview

Coordinates	7247924.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H10 N3 O6 Re
Calculated formula	C6 H10 N3 O6 Re
SMILES	[Re](=O)(=O)(=O)[O-].[O-]C(=O)[C@@H]([NH3+])Cc1[nH]c[nH+]c1
Title of publication	What kind of interactions we may get moving from zwitter to “dritter” ions: C–O⋯Re(O4) and Re–O⋯Re(O4) anion⋯anion interactions make structural difference between l-histidinium perrhenate and pertechnetate
Authors of publication	Novikov, Anton P.; Safonov, Alexey V.; German, Konstantin E.; Grigoriev, Mikhail S.
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	1
Pages of publication	61 - 69
a	9.2915 ± 0.0003 Å
b	17.0748 ± 0.0005 Å
c	19.5885 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3107.73 ± 0.16 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0421
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0505
Weighted residual factors for all reflections included in the refinement	0.0535
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
288580 (current)	2024-01-01	cif/ Adding structures of 7247923, 7247924 via cif-deposit CGI script.	7247924.cif