Crystallography Open Database

Information card for entry 7714904

Preview

Coordinates	7714904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H12 N2 O3
Calculated formula	C7 H12 N2 O3
SMILES	[O-]C(=O)c1n(c[n+](c1)C)C.OC
Title of publication	Synthesis of N-heterocyclic carbene gold(I) complexes from the marine betaine 1,3-dimethylimidazolium-4-carboxylate.
Authors of publication	Mahdavi, Seyedeh Mahbobeh; Bockfeld, Dirk; Büssing, Rolf; Karge, Bianka; Bannenberg, Thomas; Frank, René; Brönstrup, Mark; Ott, Ingo; Tamm, Matthias
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	5
Pages of publication	1942 - 1946
a	4.4336 ± 0.0001 Å
b	17.9129 ± 0.0002 Å
c	10.4981 ± 0.0002 Å
α	90°
β	95.263 ± 0.002°
γ	90°
Cell volume	830.23 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.033
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289489 (current)	2024-02-04	cif/ Updating files of 7714901, 7714902, 7714903, 7714904, 7714905, 7714906, 7714907 Original log message: Adding full bibliography for 7714901--7714907.cif.	7714904.cif
288689	2024-01-05	cif/ Adding structures of 7714901, 7714902, 7714903, 7714904, 7714905, 7714906, 7714907 via cif-deposit CGI script.	7714904.cif