Crystallography Open Database

Information card for entry 8107525

Preview

Coordinates	8107525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H7 Br N3 O6 Re
Calculated formula	C13 H7 Br N3 O6 Re
SMILES	Brc1cccc2c3cccc[n]3[Re](C#[O])(C#[O])(C#[O])([n]12)ON(=O)=O
Title of publication	The crystal structure of fac-tricarbonyl(6-bromo-2,2-bipyridine-κ2 N,N)-(nitrato-κO)rhenium(I), C13H7BrN3O6Re
Authors of publication	Mkhatshwa, Marcus; Malan, Frederick P.; Makgopa, Katlego; Manicum, Amanda-Lee E.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	4
Pages of publication	667 - 669
a	7.2645 ± 0.0001 Å
b	10.0607 ± 0.0001 Å
c	20.7717 ± 0.0002 Å
α	90°
β	97.18 ± 0.001°
γ	90°
Cell volume	1506.22 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
286445 (current)	2023-09-21	cif/ Adding structures of 8107525 via cif-deposit CGI script.	8107525.cif