Crystallography Open Database

Information card for entry 7716011

Preview

Coordinates	7716011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 Cl N4 O3 Re
Calculated formula	C17 H12 Cl N4 O3 Re
SMILES	C(#[O])[Re]1(C#[O])(C#[O])(Cl)c2c(n(C)n[n+]2c2ccccc2)c2cccc[n]12
Title of publication	1,2,3-Triazol-5-ylidene- <i>vs.</i> 1,2,3-triazole-based tricarbonylrhenium(I) complexes: influence of a mesoionic carbene ligand on the electronic and biological properties.
Authors of publication	Vanucci-Bacqué, Corinne; Wolff, Mariusz; Delavaux-Nicot, Béatrice; Abdallah, Abanoub Mosaad; Mallet-Ladeira, Sonia; Serpentini, Charles-Louis; Bedos-Belval, Florence; Fong, Kar Wai; Ng, Xiao Ying; Low, May Lee; Benoist, Eric; Fery-Forgues, Suzanne
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	27
Pages of publication	11276 - 11294
a	7.4855 ± 0.0004 Å
b	8.576 ± 0.0004 Å
c	13.7433 ± 0.0007 Å
α	90°
β	104.06 ± 0.001°
γ	90°
Cell volume	855.83 ± 0.07 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0177
Residual factor for significantly intense reflections	0.0166
Weighted residual factors for significantly intense reflections	0.0374
Weighted residual factors for all reflections included in the refinement	0.0377
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
293854 (current)	2024-08-05	cif/ Updating files of 7716011, 7716012, 7716013, 7716014 Original log message: Adding full bibliography for 7716011--7716014.cif.	7716011.cif
291833	2024-05-14	cif/ Adding structures of 7716011, 7716012, 7716013, 7716014 via cif-deposit CGI script.	7716011.cif