Crystallography Open Database

Information card for entry 7058098

Preview

Coordinates	7058098.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H5 Br2 N4 O3 Re
Calculated formula	C10 H5 Br2 N4 O3 Re
Title of publication	1IL and 3MLCT excited states modulated by H+: the structure and photophysical properties of [(2-bromo-5-(1H-pyrazol-1-yl)pyrazine)Re(CO)3Br]
Authors of publication	Pizarro, Nancy; Saldías, Marianela; Guzmán, Nicolás; Sandoval-Altamirano, Catalina; Kahlal, Samia; Saillard, Jean-Yves; Hamon, Jean-René; Vega, Andrés
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	6
Pages of publication	2449
a	6.769 ± 0.004 Å
b	8.079 ± 0.004 Å
c	13.343 ± 0.007 Å
α	106.008 ± 0.007°
β	102.69 ± 0.006°
γ	91.343 ± 0.007°
Cell volume	681.5 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
224825 (current)	2019-11-08	cif/ Updating files of 7058098, 7058099 Original log message: Adding full bibliography for 7058098--7058099.cif.	7058098.cif
213039	2019-01-13	cif/ Adding structures of 7058098, 7058099 via cif-deposit CGI script.	7058098.cif